##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
5,7-Dimethoxyisobenzofuran-1(3<i>H</i>)-one
;
_chemical_name_common     5,7-Dimethoxyphthalide
_chemical_formula_moiety     'C10 H10 O4'
_chemical_formula_sum     'C10 H10 O4'
_chemical_formula_iupac     'C10 H10 O4'
_chemical_formula_weight     194.18
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     8.532(3)
_cell_length_b     25.877(10)
_cell_length_c     8.374(3)
_cell_angle_alpha     90.00
_cell_angle_beta     104.322(6)
_cell_angle_gamma     90.00
_cell_volume     1791.5(11)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     715
_cell_measurement_theta_min     2.63
_cell_measurement_theta_max     21.33
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.12
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.440
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     816
_exptl_absorpt_coefficient_mu     0.112
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.9867
_exptl_absorpt_correction_T_max     0.9889
_exptl_special_details
;
The powder of 5,7-dimethoxyphthalide was solved in acetone and produced
colorless crystal.
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method     '\f and \w'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7489
_diffrn_reflns_av_R_equivalents     0.0619
_diffrn_reflns_av_sigmaI/netI     0.0630
_diffrn_reflns_theta_min     1.57
_diffrn_reflns_theta_max     25.20
_diffrn_reflns_theta_full     25.20
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -30
_diffrn_reflns_limit_k_max     31
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     8
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     3216
_reflns_number_gt     1766
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1062
_refine_ls_R_factor_gt     0.0521
_refine_ls_wR_factor_gt     0.1156
_refine_ls_wR_factor_ref     0.1310
_refine_ls_goodness_of_fit_ref     0.925
_refine_ls_restrained_S_all     0.925
_refine_ls_number_reflns     3216
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                       'w=1/[\s^2^(Fo^2^)+(0.053P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.177
_refine_diff_density_min     -0.193
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0026(5)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1A 0.3975(2) 0.42391(7) 0.1615(2) 0.0627(6) Uani d . 1 . .
    O O2A 0.2605(3) 0.35976(8) 0.0110(2) 0.0674(6) Uani d . 1 . .
    O O3A 0.4002(2) 0.25798(7) 0.1709(2) 0.0571(6) Uani d . 1 . .
    O O4A 0.8571(2) 0.28610(7) 0.6142(2) 0.0628(6) Uani d . 1 . .
    C C1A 0.3670(4) 0.37248(11) 0.1270(3) 0.0518(8) Uani d . 1 . .
    C C2A 0.4830(3) 0.34270(10) 0.2496(3) 0.0417(6) Uani d . 1 . .
    C C3A 0.5069(3) 0.28902(10) 0.2724(3) 0.0470(7) Uani d . 1 . .
    C C4A 0.6341(3) 0.27237(10) 0.3971(3) 0.0471(7) Uani d . 1 . .
    H H4A 0.6529 0.2372 0.4141 0.057 Uiso calc R 1 . .
    C C5A 0.7359(3) 0.30831(11) 0.4992(3) 0.0487(7) Uani d . 1 . .
    C C6A 0.7112(3) 0.36054(10) 0.4795(3) 0.0486(7) Uani d . 1 . .
    H H6A 0.7780 0.3842 0.5478 0.058 Uiso calc R 1 . .
    C C7A 0.5835(3) 0.37640(10) 0.3545(3) 0.0452(7) Uani d . 1 . .
    C C8A 0.5296(3) 0.43027(10) 0.3046(3) 0.0542(8) Uani d . 1 . .
    H H8A1 0.4942 0.4478 0.3920 0.065 Uiso calc R 1 . .
    H H8A2 0.6164 0.4500 0.2782 0.065 Uiso calc R 1 . .
    C C9A 0.4125(4) 0.20351(11) 0.2069(4) 0.0644(9) Uani d . 1 . .
    H H9A1 0.5177 0.1914 0.2025 0.097 Uiso calc R 1 . .
    H H9A2 0.3312 0.1853 0.1270 0.097 Uiso calc R 1 . .
    H H9A3 0.3968 0.1976 0.3150 0.097 Uiso calc R 1 . .
    C C10A 0.9664(4) 0.31963(13) 0.7237(4) 0.0764(10) Uani d . 1 . .
    H H10A 1.0202 0.3415 0.6614 0.115 Uiso calc R 1 . .
    H H10B 1.0451 0.2994 0.7999 0.115 Uiso calc R 1 . .
    H H10C 0.9072 0.3406 0.7833 0.115 Uiso calc R 1 . .
    O O1B -0.0885(2) 0.46776(7) 0.6553(2) 0.0582(5) Uani d . 1 . .
    O O2B -0.2380(2) 0.53224(8) 0.5190(2) 0.0674(6) Uani d . 1 . .
    O O3B -0.0891(2) 0.63386(7) 0.6714(2) 0.0551(5) Uani d . 1 . .
    O O4B 0.3667(2) 0.60524(7) 1.1150(2) 0.0539(5) Uani d . 1 . .
    C C1B -0.1230(3) 0.51938(12) 0.6263(3) 0.0522(8) Uani d . 1 . .
    C C2B -0.0013(3) 0.54864(11) 0.7460(3) 0.0454(7) Uani d . 1 . .
    C C3B 0.0172(3) 0.60196(10) 0.7725(3) 0.0415(7) Uani d . 1 . .
    C C4B 0.1434(3) 0.61849(10) 0.8969(3) 0.0440(7) Uani d . 1 . .
    H H4B 0.1590 0.6537 0.9162 0.053 Uiso calc R 1 . .
    C C5B 0.2488(3) 0.58354(10) 0.9954(3) 0.0420(6) Uani d . 1 . .
    C C6B 0.2297(3) 0.53046(10) 0.9714(3) 0.0418(6) Uani d . 1 . .
    H H6B 0.2988 0.5069 1.0375 0.050 Uiso calc R 1 . .
    C C7B 0.1032(3) 0.51477(9) 0.8449(3) 0.0403(6) Uani d . 1 . .
    C C8B 0.0538(3) 0.46110(10) 0.7869(3) 0.0522(7) Uani d . 1 . .
    H H8B1 0.1386 0.4442 0.7477 0.063 Uiso calc R 1 . .
    H H8B2 0.0302 0.4406 0.8750 0.063 Uiso calc R 1 . .
    C C9B -0.0723(4) 0.68778(10) 0.7035(4) 0.0620(8) Uani d . 1 . .
    H H9B1 -0.0863 0.6948 0.8117 0.093 Uiso calc R 1 . .
    H H9B2 -0.1527 0.7062 0.6232 0.093 Uiso calc R 1 . .
    H H9B3 0.0335 0.6988 0.6973 0.093 Uiso calc R 1 . .
    C C10B 0.4778(3) 0.57130(11) 1.2222(3) 0.0589(8) Uani d . 1 . .
    H H10D 0.4192 0.5485 1.2769 0.088 Uiso calc R 1 . .
    H H10E 0.5531 0.5913 1.3028 0.088 Uiso calc R 1 . .
    H H10F 0.5356 0.5514 1.1587 0.088 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1A 0.0734(15) 0.0519(13) 0.0597(13) 0.0139(11) 0.0105(11) 0.0112(10)
    O2A 0.0663(14) 0.0782(15) 0.0517(13) 0.0101(12) 0.0029(11) 0.0066(11)
    O3A 0.0585(13) 0.0487(13) 0.0580(12) 0.0039(10) 0.0028(10) -0.0025(10)
    O4A 0.0558(12) 0.0596(13) 0.0618(13) 0.0065(10) -0.0066(11) -0.0011(10)
    C1A 0.055(2) 0.059(2) 0.0442(18) 0.0101(16) 0.0194(16) 0.0078(15)
    C2A 0.0409(16) 0.0434(16) 0.0435(16) 0.0030(13) 0.0157(13) 0.0015(13)
    C3A 0.0446(17) 0.0492(18) 0.0479(18) -0.0023(14) 0.0129(14) -0.0027(14)
    C4A 0.0491(17) 0.0413(16) 0.0515(17) 0.0026(13) 0.0132(15) -0.0009(13)
    C5A 0.0420(17) 0.0535(19) 0.0498(17) 0.0078(14) 0.0095(14) 0.0018(14)
    C6A 0.0468(18) 0.0459(17) 0.0530(18) -0.0022(13) 0.0120(15) -0.0059(13)
    C7A 0.0444(17) 0.0441(17) 0.0520(17) 0.0035(13) 0.0215(14) 0.0037(14)
    C8A 0.064(2) 0.0491(18) 0.0544(18) 0.0077(14) 0.0233(16) 0.0054(14)
    C9A 0.069(2) 0.0492(19) 0.071(2) -0.0037(15) 0.0088(17) -0.0008(15)
    C10A 0.068(2) 0.078(2) 0.069(2) 0.0022(18) -0.0115(18) -0.0118(18)
    O1B 0.0522(13) 0.0547(13) 0.0659(13) -0.0078(10) 0.0111(10) -0.0179(10)
    O2B 0.0443(12) 0.0910(16) 0.0590(13) -0.0001(12) -0.0020(10) -0.0168(11)
    O3B 0.0514(12) 0.0544(13) 0.0538(12) 0.0078(10) 0.0018(9) 0.0017(10)
    O4B 0.0504(12) 0.0478(11) 0.0521(12) 0.0024(9) -0.0089(10) -0.0010(9)
    C1B 0.0381(18) 0.067(2) 0.0520(19) -0.0063(15) 0.0115(15) -0.0141(15)
    C2B 0.0382(16) 0.0581(18) 0.0409(16) -0.0021(14) 0.0117(13) -0.0038(14)
    C3B 0.0381(16) 0.0455(17) 0.0410(16) 0.0036(13) 0.0098(13) 0.0033(13)
    C4B 0.0428(16) 0.0402(16) 0.0474(16) -0.0020(13) 0.0080(14) 0.0000(13)
    C5B 0.0386(16) 0.0485(18) 0.0387(15) -0.0018(13) 0.0090(13) -0.0029(13)
    C6B 0.0381(16) 0.0438(16) 0.0437(16) 0.0047(12) 0.0107(13) 0.0030(12)
    C7B 0.0417(16) 0.0397(16) 0.0431(15) 0.0003(13) 0.0175(13) -0.0005(13)
    C8B 0.0486(18) 0.0493(18) 0.0581(18) -0.0027(14) 0.0118(14) -0.0050(14)
    C9B 0.064(2) 0.050(2) 0.068(2) 0.0100(15) 0.0074(16) 0.0063(15)
    C10B 0.0473(19) 0.062(2) 0.0578(19) 0.0068(15) -0.0056(15) -0.0028(15)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1A C1A . 1.373(3) ?
    O1A C8A . 1.437(3) ?
    O2A C1A . 1.200(3) ?
    O3A C3A . 1.346(3) ?
    O3A C9A . 1.440(3) ?
    O4A C5A . 1.355(3) ?
    O4A C10A . 1.428(3) ?
    C1A C2A . 1.458(4) ?
    C2A C7A . 1.377(3) ?
    C2A C3A . 1.410(4) ?
    C3A C4A . 1.376(3) ?
    C4A C5A . 1.408(4) ?
    C4A H4A . 0.9300 ?
    C5A C6A . 1.371(4) ?
    C6A C7A . 1.374(3) ?
    C6A H6A . 0.9300 ?
    C7A C8A . 1.495(3) ?
    C8A H8A1 . 0.9700 ?
    C8A H8A2 . 0.9700 ?
    C9A H9A1 . 0.9599 ?
    C9A H9A2 . 0.9599 ?
    C9A H9A3 . 0.9599 ?
    C10A H10A . 0.9599 ?
    C10A H10B . 0.9599 ?
    C10A H10C . 0.9599 ?
    O1B C1B . 1.376(3) ?
    O1B C8B . 1.434(3) ?
    O2B C1B . 1.202(3) ?
    O3B C3B . 1.357(3) ?
    O3B C9B . 1.422(3) ?
    O4B C5B . 1.354(3) ?
    O4B C10B . 1.434(3) ?
    C1B C2B . 1.463(4) ?
    C2B C7B . 1.372(3) ?
    C2B C3B . 1.400(4) ?
    C3B C4B . 1.368(3) ?
    C4B C5B . 1.393(3) ?
    C4B H4B . 0.9300 ?
    C5B C6B . 1.392(4) ?
    C6B C7B . 1.373(3) ?
    C6B H6B . 0.9300 ?
    C7B C8B . 1.497(3) ?
    C8B H8B1 . 0.9700 ?
    C8B H8B2 . 0.9700 ?
    C9B H9B1 . 0.9599 ?
    C9B H9B2 . 0.9599 ?
    C9B H9B3 . 0.9599 ?
    C10B H10D . 0.9599 ?
    C10B H10E . 0.9599 ?
    C10B H10F . 0.9599 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C1A O1A C8A . . 110.8(2) ?
    C3A O3A C9A . . 116.7(2) ?
    C5A O4A C10A . . 117.5(2) ?
    O2A C1A O1A . . 120.2(3) ?
    O2A C1A C2A . . 132.1(3) ?
    O1A C1A C2A . . 107.7(2) ?
    C7A C2A C3A . . 119.4(2) ?
    C7A C2A C1A . . 108.8(2) ?
    C3A C2A C1A . . 131.8(3) ?
    O3A C3A C4A . . 125.1(3) ?
    O3A C3A C2A . . 116.7(2) ?
    C4A C3A C2A . . 118.2(2) ?
    C3A C4A C5A . . 120.4(3) ?
    C3A C4A H4A . . 119.8 ?
    C5A C4A H4A . . 119.8 ?
    O4A C5A C6A . . 124.8(3) ?
    O4A C5A C4A . . 113.5(2) ?
    C6A C5A C4A . . 121.6(3) ?
    C5A C6A C7A . . 117.1(2) ?
    C5A C6A H6A . . 121.5 ?
    C7A C6A H6A . . 121.5 ?
    C6A C7A C2A . . 123.3(2) ?
    C6A C7A C8A . . 128.5(3) ?
    C2A C7A C8A . . 108.2(2) ?
    O1A C8A C7A . . 104.5(2) ?
    O1A C8A H8A1 . . 110.9 ?
    C7A C8A H8A1 . . 110.9 ?
    O1A C8A H8A2 . . 110.9 ?
    C7A C8A H8A2 . . 110.9 ?
    H8A1 C8A H8A2 . . 108.9 ?
    O3A C9A H9A1 . . 109.5 ?
    O3A C9A H9A2 . . 109.5 ?
    H9A1 C9A H9A2 . . 109.5 ?
    O3A C9A H9A3 . . 109.5 ?
    H9A1 C9A H9A3 . . 109.5 ?
    H9A2 C9A H9A3 . . 109.5 ?
    O4A C10A H10A . . 109.5 ?
    O4A C10A H10B . . 109.5 ?
    H10A C10A H10B . . 109.5 ?
    O4A C10A H10C . . 109.5 ?
    H10A C10A H10C . . 109.5 ?
    H10B C10A H10C . . 109.5 ?
    C1B O1B C8B . . 110.8(2) ?
    C3B O3B C9B . . 117.3(2) ?
    C5B O4B C10B . . 117.7(2) ?
    O2B C1B O1B . . 120.0(3) ?
    O2B C1B C2B . . 132.7(3) ?
    O1B C1B C2B . . 107.3(2) ?
    C7B C2B C3B . . 120.2(2) ?
    C7B C2B C1B . . 109.1(3) ?
    C3B C2B C1B . . 130.6(3) ?
    O3B C3B C4B . . 124.3(2) ?
    O3B C3B C2B . . 118.0(2) ?
    C4B C3B C2B . . 117.7(2) ?
    C3B C4B C5B . . 121.3(2) ?
    C3B C4B H4B . . 119.4 ?
    C5B C4B H4B . . 119.4 ?
    O4B C5B C6B . . 123.7(2) ?
    O4B C5B C4B . . 114.9(2) ?
    C6B C5B C4B . . 121.3(2) ?
    C7B C6B C5B . . 116.4(2) ?
    C7B C6B H6B . . 121.8 ?
    C5B C6B H6B . . 121.8 ?
    C2B C7B C6B . . 123.1(2) ?
    C2B C7B C8B . . 107.9(2) ?
    C6B C7B C8B . . 129.0(2) ?
    O1B C8B C7B . . 104.8(2) ?
    O1B C8B H8B1 . . 110.8 ?
    C7B C8B H8B1 . . 110.8 ?
    O1B C8B H8B2 . . 110.8 ?
    C7B C8B H8B2 . . 110.8 ?
    H8B1 C8B H8B2 . . 108.9 ?
    O3B C9B H9B1 . . 109.5 ?
    O3B C9B H9B2 . . 109.5 ?
    H9B1 C9B H9B2 . . 109.5 ?
    O3B C9B H9B3 . . 109.5 ?
    H9B1 C9B H9B3 . . 109.5 ?
    H9B2 C9B H9B3 . . 109.5 ?
    O4B C10B H10D . . 109.5 ?
    O4B C10B H10E . . 109.5 ?
    H10D C10B H10E . . 109.5 ?
    O4B C10B H10F . . 109.5 ?
    H10D C10B H10F . . 109.5 ?
    H10E C10B H10F . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C8A O1A C1A O2A . . . . -179.8(2) ?
    C8A O1A C1A C2A . . . . -0.5(3) ?
    O2A C1A C2A C7A . . . . 178.2(3) ?
    O1A C1A C2A C7A . . . . -1.0(3) ?
    O2A C1A C2A C3A . . . . -0.6(5) ?
    O1A C1A C2A C3A . . . . -179.8(3) ?
    C9A O3A C3A C4A . . . . 6.2(4) ?
    C9A O3A C3A C2A . . . . -172.6(2) ?
    C7A C2A C3A O3A . . . . 177.0(2) ?
    C1A C2A C3A O3A . . . . -4.3(4) ?
    C7A C2A C3A C4A . . . . -1.9(4) ?
    C1A C2A C3A C4A . . . . 176.8(3) ?
    O3A C3A C4A C5A . . . . -178.2(2) ?
    C2A C3A C4A C5A . . . . 0.6(4) ?
    C10A O4A C5A C6A . . . . 0.5(4) ?
    C10A O4A C5A C4A . . . . -179.9(2) ?
    C3A C4A C5A O4A . . . . -178.9(2) ?
    C3A C4A C5A C6A . . . . 0.7(4) ?
    O4A C5A C6A C7A . . . . 179.0(2) ?
    C4A C5A C6A C7A . . . . -0.6(4) ?
    C5A C6A C7A C2A . . . . -0.8(4) ?
    C5A C6A C7A C8A . . . . -179.5(3) ?
    C3A C2A C7A C6A . . . . 2.1(4) ?
    C1A C2A C7A C6A . . . . -176.9(2) ?
    C3A C2A C7A C8A . . . . -178.9(2) ?
    C1A C2A C7A C8A . . . . 2.1(3) ?
    C1A O1A C8A C7A . . . . 1.7(3) ?
    C6A C7A C8A O1A . . . . 176.6(2) ?
    C2A C7A C8A O1A . . . . -2.3(3) ?
    C8B O1B C1B O2B . . . . 179.5(2) ?
    C8B O1B C1B C2B . . . . -1.5(3) ?
    O2B C1B C2B C7B . . . . 178.6(3) ?
    O1B C1B C2B C7B . . . . -0.3(3) ?
    O2B C1B C2B C3B . . . . 0.5(5) ?
    O1B C1B C2B C3B . . . . -178.5(2) ?
    C9B O3B C3B C4B . . . . -3.4(4) ?
    C9B O3B C3B C2B . . . . 177.8(2) ?
    C7B C2B C3B O3B . . . . 180.0(2) ?
    C1B C2B C3B O3B . . . . -2.0(4) ?
    C7B C2B C3B C4B . . . . 1.1(4) ?
    C1B C2B C3B C4B . . . . 179.1(2) ?
    O3B C3B C4B C5B . . . . -179.5(2) ?
    C2B C3B C4B C5B . . . . -0.7(4) ?
    C10B O4B C5B C6B . . . . 0.2(4) ?
    C10B O4B C5B C4B . . . . 179.1(2) ?
    C3B C4B C5B O4B . . . . -179.2(2) ?
    C3B C4B C5B C6B . . . . -0.2(4) ?
    O4B C5B C6B C7B . . . . 179.6(2) ?
    C4B C5B C6B C7B . . . . 0.8(4) ?
    C3B C2B C7B C6B . . . . -0.6(4) ?
    C1B C2B C7B C6B . . . . -179.0(2) ?
    C3B C2B C7B C8B . . . . -179.8(2) ?
    C1B C2B C7B C8B . . . . 1.8(3) ?
    C5B C6B C7B C2B . . . . -0.4(4) ?
    C5B C6B C7B C8B . . . . 178.7(2) ?
    C1B O1B C8B C7B . . . . 2.5(3) ?
    C2B C7B C8B O1B . . . . -2.6(3) ?
    C6B C7B C8B O1B . . . . 178.2(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C6A H6A O1B 1_655 0.93 2.51 3.397(3) 160.7
    C8A H8A1 O2B 3_566 0.97 2.53 3.337(3) 140.4
    C6B H6B O1A 1_556 0.93 2.44 3.325(3) 158.6
data_global
_journal_date_recd_electronic     2009-07-17
_journal_date_accepted     2009-08-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      9
_journal_page_first     o2146
_journal_page_last     o2146
_journal_paper_category     QO
_journal_coeditor_code     WM2246
_publ_contact_author_name     Associate_Professor_Kai_Xiao
_publ_contact_author_address
; Laboratory of Toxicology & Pharmacology,
Faculty of Naval Medicine,
Second Military Medical University, Shanghai,
200433,
China
;
_publ_contact_author_email     kaixiaocn@gmail.com
_publ_contact_author_fax     86-21-81871128
_publ_contact_author_phone     86-21-81871129
_publ_section_title
;
5,7-Dimethoxyisobenzofuran-1(3<i>H</i>)-one
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Sun, Ming-Xue' .
;
Laboratory of Toxicology & Pharmacology,
Faculty of Naval Medicine,
Second Military Medical University, Shanghai 200433,
People's Republic of China
;
    'Li, Xu' .
;
School of Traditional Chinese Materia Medica,
Shenyang Pharmaceutical University, Shenyang 110016,
People's Republic of China
;
    'Liu, Wen-Yong' .
;
Laboratory of Toxicology & Pharmacology,
Faculty of Naval Medicine,
Second Military Medical University, Shanghai 200433,
People's Republic of China
;
    'Xiao, Kai' .
;
Laboratory of Toxicology & Pharmacology,
Faculty of Naval Medicine,
Second Military Medical University, Shanghai 200433,
People's Republic of China
;