##############################################################################
#                                                                            #
# 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 Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
2-<i>tert</i>-Butyl-4-chloro-5-[4-(2-fluoroethoxy)benzyloxy]pyridazin-
3(2<i>H</i>)-one
;
_chemical_formula_moiety     'C17 H20 Cl F N2 O3'
_chemical_formula_sum     'C17 H20 Cl F N2 O3'
_chemical_formula_iupac     'C17 H20 Cl F N2 O3'
_chemical_formula_weight     354.80
_chemical_melting_point     396
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.7170(14)
_cell_length_b     9.5850(16)
_cell_length_c     11.8524(19)
_cell_angle_alpha     110.475(2)
_cell_angle_beta     107.185(2)
_cell_angle_gamma     96.424(3)
_cell_volume     860.3(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2518
_cell_measurement_theta_min     2.34
_cell_measurement_theta_max     27.53
_cell_measurement_temperature     150(2)
_cell_special_details     ?
_exptl_crystal_description     'column, colourless'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.47
_exptl_crystal_size_mid     0.38
_exptl_crystal_size_min     0.35
_exptl_crystal_density_diffrn     1.370
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     372
_exptl_absorpt_coefficient_mu     0.250
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2009)'
_exptl_absorpt_correction_T_min     0.8917
_exptl_absorpt_correction_T_max     0.9177
_exptl_special_details     ?
_diffrn_ambient_temperature     150(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 APEXII CCD area-detector'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4337
_diffrn_reflns_av_R_equivalents     0.0160
_diffrn_reflns_av_sigmaI/netI     0.0292
_diffrn_reflns_theta_min     2.34
_diffrn_reflns_theta_max     25.25
_diffrn_reflns_theta_full     25.25
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     ?
_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     3090
_reflns_number_gt     2788
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0399
_refine_ls_R_factor_gt     0.0364
_refine_ls_wR_factor_gt     0.0915
_refine_ls_wR_factor_ref     0.0938
_refine_ls_goodness_of_fit_ref     1.048
_refine_ls_restrained_S_all     1.048
_refine_ls_number_reflns     3090
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.4066P] 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     0.315
_refine_diff_density_min     -0.280
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2009)'
_computing_cell_refinement     'SAINT (Bruker, 2009)'
_computing_data_reduction     'SAINT (Bruker, 2009)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.7610(4) 1.6895(3) 0.6672(3) 0.0356(7) Uani d P 0.737(2) 1 A 1
    H H1A 0.7483 1.7463 0.7502 0.043 Uiso calc PR 0.737(2) 1 A 1
    H H1B 0.8756 1.7279 0.6751 0.043 Uiso calc PR 0.737(2) 1 A 1
    F F1 0.6489(2) 1.71415(19) 0.56807(19) 0.0563(5) Uani d P 0.737(2) 1 A 1
    C C1A 0.6652(12) 1.6621(10) 0.6292(9) 0.0356(7) Uani d P 0.263(2) 1 A 2
    H H1A1 0.5919 1.6389 0.5400 0.043 Uiso calc PR 0.263(2) 1 A 2
    H H1A2 0.6036 1.6957 0.6880 0.043 Uiso calc PR 0.263(2) 1 A 2
    F F1A 0.8073(7) 1.7730(6) 0.6664(5) 0.0563(5) Uani d P 0.263(2) 1 A 2
    C C2 0.7295(3) 1.5215(2) 0.63796(19) 0.0357(5) Uani d . 1 1 . .
    H H2A 0.7927 1.5042 0.7142 0.043 Uiso calc R 1 1 A 1
    H H2B 0.6104 1.4780 0.6141 0.043 Uiso calc R 1 1 A 1
    C C3 0.7804(2) 1.29834(18) 0.49589(16) 0.0253(4) Uani d . 1 1 . .
    C C4 0.8406(2) 1.2381(2) 0.39752(17) 0.0301(4) Uani d . 1 1 A .
    H H4 0.8787 1.3019 0.3607 0.036 Uiso calc R 1 1 . .
    C C5 0.8452(2) 1.08544(19) 0.35314(16) 0.0278(4) Uani d . 1 1 . .
    H H5 0.8883 1.0456 0.2867 0.033 Uiso calc R 1 1 A .
    C C6 0.7879(2) 0.98912(18) 0.40407(15) 0.0224(4) Uani d . 1 1 A .
    C C7 0.7268(2) 1.05060(19) 0.50116(16) 0.0267(4) Uani d . 1 1 . .
    H H7 0.6861 0.9860 0.5363 0.032 Uiso calc R 1 1 A .
    C C8 0.7234(2) 1.2049(2) 0.54876(17) 0.0276(4) Uani d . 1 1 A .
    H H8 0.6827 1.2454 0.6165 0.033 Uiso calc R 1 1 . .
    C C9 0.7940(2) 0.82347(19) 0.35594(16) 0.0271(4) Uani d . 1 1 . .
    H H9A 0.9074 0.8134 0.3944 0.032 Uiso calc R 1 1 A .
    H H9B 0.7176 0.7643 0.3796 0.032 Uiso calc R 1 1 . .
    C C10 0.74817(19) 0.62230(17) 0.15061(16) 0.0205(3) Uani d . 1 1 . .
    C C11 0.69499(19) 0.56701(17) 0.01958(15) 0.0196(3) Uani d . 1 1 A .
    C C12 0.69623(19) 0.41371(18) -0.05951(15) 0.0205(3) Uani d . 1 1 . .
    C C13 0.8067(2) 0.52043(18) 0.20730(16) 0.0244(4) Uani d . 1 1 A .
    H H13 0.8450 0.5560 0.2986 0.029 Uiso calc R 1 1 . .
    C C14 0.7659(2) 0.16475(18) -0.05844(16) 0.0224(4) Uani d . 1 1 . .
    C C15 0.8931(2) 0.1704(2) -0.12319(19) 0.0319(4) Uani d . 1 1 A .
    H H15A 0.8604 0.2209 -0.1825 0.048 Uiso calc R 1 1 . .
    H H15B 0.8984 0.0657 -0.1714 0.048 Uiso calc R 1 1 . .
    H H15C 1.0020 0.2281 -0.0571 0.048 Uiso calc R 1 1 . .
    C C16 0.5943(2) 0.06939(19) -0.15633(18) 0.0324(4) Uani d . 1 1 A .
    H H16A 0.5141 0.0780 -0.1127 0.049 Uiso calc R 1 1 . .
    H H16B 0.5978 -0.0383 -0.1945 0.049 Uiso calc R 1 1 . .
    H H16C 0.5612 0.1075 -0.2244 0.049 Uiso calc R 1 1 . .
    C C17 0.8217(2) 0.09524(19) 0.03935(18) 0.0308(4) Uani d . 1 1 A .
    H H17A 0.9307 0.1564 0.1034 0.046 Uiso calc R 1 1 . .
    H H17B 0.8286 -0.0101 -0.0049 0.046 Uiso calc R 1 1 . .
    H H17C 0.7419 0.0946 0.0827 0.046 Uiso calc R 1 1 . .
    Cl Cl1 0.62207(5) 0.67867(4) -0.06075(4) 0.02475(13) Uani d . 1 1 . .
    N N1 0.75585(16) 0.32789(14) 0.01074(12) 0.0199(3) Uani d . 1 1 A .
    N N2 0.81035(17) 0.38114(15) 0.14042(13) 0.0241(3) Uani d . 1 1 . .
    O O1 0.78194(18) 1.45135(14) 0.53292(12) 0.0356(3) Uani d . 1 1 A .
    O O2 0.74477(15) 0.76678(12) 0.21681(10) 0.0246(3) Uani d . 1 1 A .
    O O3 0.64984(16) 0.36158(13) -0.17774(11) 0.0292(3) Uani d . 1 1 A .
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
    C1 0.0526(19) 0.0305(15) 0.0392(17) 0.0225(17) 0.0274(16) 0.0189(13)
    F1 0.0628(11) 0.0390(9) 0.0698(12) 0.0205(8) 0.0142(9) 0.0304(9)
    C1A 0.0526(19) 0.0305(15) 0.0392(17) 0.0225(17) 0.0274(16) 0.0189(13)
    F1A 0.0628(11) 0.0390(9) 0.0698(12) 0.0205(8) 0.0142(9) 0.0304(9)
    C2 0.0596(13) 0.0248(9) 0.0333(10) 0.0188(9) 0.0280(10) 0.0119(8)
    C3 0.0340(10) 0.0181(8) 0.0221(8) 0.0079(7) 0.0098(7) 0.0057(7)
    C4 0.0469(11) 0.0229(9) 0.0271(9) 0.0100(8) 0.0203(8) 0.0114(7)
    C5 0.0380(10) 0.0247(9) 0.0220(9) 0.0098(7) 0.0151(8) 0.0068(7)
    C6 0.0266(9) 0.0197(8) 0.0159(8) 0.0058(7) 0.0038(7) 0.0048(6)
    C7 0.0355(10) 0.0225(8) 0.0239(9) 0.0055(7) 0.0131(7) 0.0097(7)
    C8 0.0378(10) 0.0253(9) 0.0225(9) 0.0104(7) 0.0160(8) 0.0075(7)
    C9 0.0376(10) 0.0228(9) 0.0176(8) 0.0094(7) 0.0076(7) 0.0059(7)
    C10 0.0196(8) 0.0163(7) 0.0229(8) 0.0034(6) 0.0071(7) 0.0057(7)
    C11 0.0197(8) 0.0184(8) 0.0220(8) 0.0052(6) 0.0076(6) 0.0095(7)
    C12 0.0212(8) 0.0206(8) 0.0207(8) 0.0056(6) 0.0095(7) 0.0077(7)
    C13 0.0294(9) 0.0203(8) 0.0178(8) 0.0068(7) 0.0044(7) 0.0042(7)
    C14 0.0243(8) 0.0166(8) 0.0237(9) 0.0072(6) 0.0085(7) 0.0046(7)
    C15 0.0329(10) 0.0327(10) 0.0375(10) 0.0167(8) 0.0188(8) 0.0147(8)
    C16 0.0280(10) 0.0188(8) 0.0366(10) 0.0057(7) 0.0058(8) 0.0003(8)
    C17 0.0422(11) 0.0195(8) 0.0308(10) 0.0119(8) 0.0126(8) 0.0094(7)
    Cl1 0.0323(2) 0.0221(2) 0.0243(2) 0.01014(16) 0.01102(17) 0.01263(17)
    N1 0.0233(7) 0.0167(7) 0.0173(7) 0.0053(5) 0.0062(6) 0.0048(5)
    N2 0.0277(8) 0.0217(7) 0.0188(7) 0.0063(6) 0.0046(6) 0.0065(6)
    O1 0.0646(9) 0.0198(6) 0.0329(7) 0.0160(6) 0.0302(7) 0.0104(5)
    O2 0.0353(7) 0.0166(6) 0.0177(6) 0.0091(5) 0.0069(5) 0.0035(5)
    O3 0.0432(7) 0.0261(6) 0.0187(6) 0.0131(5) 0.0117(5) 0.0075(5)
_geom_special_details
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'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
    C1 F1 . 1.400(4) ?
    C1 C2 . 1.497(3) ?
    C1 H1A . 0.9900 ?
    C1 H1B . 0.9900 ?
    C1A F1A . 1.383(11) ?
    C1A C2 . 1.541(9) ?
    C1A H1A1 . 0.9900 ?
    C1A H1A2 . 0.9900 ?
    C2 O1 . 1.425(2) ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C3 O1 . 1.373(2) ?
    C3 C8 . 1.385(2) ?
    C3 C4 . 1.388(2) ?
    C4 C5 . 1.381(2) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.390(2) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.383(2) ?
    C6 C9 . 1.501(2) ?
    C7 C8 . 1.393(2) ?
    C7 H7 . 0.9500 ?
    C8 H8 . 0.9500 ?
    C9 O2 . 1.450(2) ?
    C9 H9A . 0.9900 ?
    C9 H9B . 0.9900 ?
    C10 O2 . 1.3405(19) ?
    C10 C11 . 1.361(2) ?
    C10 C13 . 1.426(2) ?
    C11 C12 . 1.444(2) ?
    C11 Cl1 . 1.7215(16) ?
    C12 O3 . 1.2276(19) ?
    C12 N1 . 1.400(2) ?
    C13 N2 . 1.302(2) ?
    C13 H13 . 0.9500 ?
    C14 N1 . 1.5169(19) ?
    C14 C17 . 1.518(2) ?
    C14 C15 . 1.529(2) ?
    C14 C16 . 1.531(2) ?
    C15 H15A . 0.9800 ?
    C15 H15B . 0.9800 ?
    C15 H15C . 0.9800 ?
    C16 H16A . 0.9800 ?
    C16 H16B . 0.9800 ?
    C16 H16C . 0.9800 ?
    C17 H17A . 0.9800 ?
    C17 H17B . 0.9800 ?
    C17 H17C . 0.9800 ?
    N1 N2 . 1.3469(18) ?
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
    F1 C1 C2 . . 109.6(2) ?
    F1 C1 H1A . . 109.8 ?
    C2 C1 H1A . . 109.8 ?
    F1 C1 H1B . . 109.8 ?
    C2 C1 H1B . . 109.8 ?
    H1A C1 H1B . . 108.2 ?
    F1A C1A C2 . . 103.9(6) ?
    F1A C1A H1A1 . . 111.0 ?
    C2 C1A H1A1 . . 111.0 ?
    F1A C1A H1A2 . . 111.0 ?
    C2 C1A H1A2 . . 111.0 ?
    H1A1 C1A H1A2 . . 109.0 ?
    O1 C2 C1 . . 106.72(17) ?
    O1 C2 C1A . . 110.7(4) ?
    O1 C2 H2A . . 110.4 ?
    C1 C2 H2A . . 110.4 ?
    C1A C2 H2A . . 130.3 ?
    O1 C2 H2B . . 110.4 ?
    C1 C2 H2B . . 110.4 ?
    C1A C2 H2B . . 81.7 ?
    H2A C2 H2B . . 108.6 ?
    O1 C3 C8 . . 124.76(15) ?
    O1 C3 C4 . . 115.27(15) ?
    C8 C3 C4 . . 119.97(15) ?
    C5 C4 C3 . . 120.07(16) ?
    C5 C4 H4 . . 120.0 ?
    C3 C4 H4 . . 120.0 ?
    C4 C5 C6 . . 121.06(16) ?
    C4 C5 H5 . . 119.5 ?
    C6 C5 H5 . . 119.5 ?
    C7 C6 C5 . . 118.15(15) ?
    C7 C6 C9 . . 121.02(15) ?
    C5 C6 C9 . . 120.83(15) ?
    C6 C7 C8 . . 121.73(16) ?
    C6 C7 H7 . . 119.1 ?
    C8 C7 H7 . . 119.1 ?
    C3 C8 C7 . . 119.02(16) ?
    C3 C8 H8 . . 120.5 ?
    C7 C8 H8 . . 120.5 ?
    O2 C9 C6 . . 107.02(13) ?
    O2 C9 H9A . . 110.3 ?
    C6 C9 H9A . . 110.3 ?
    O2 C9 H9B . . 110.3 ?
    C6 C9 H9B . . 110.3 ?
    H9A C9 H9B . . 108.6 ?
    O2 C10 C11 . . 118.74(14) ?
    O2 C10 C13 . . 124.85(14) ?
    C11 C10 C13 . . 116.40(14) ?
    C10 C11 C12 . . 122.61(14) ?
    C10 C11 Cl1 . . 121.01(12) ?
    C12 C11 Cl1 . . 116.38(12) ?
    O3 C12 N1 . . 122.25(14) ?
    O3 C12 C11 . . 123.81(15) ?
    N1 C12 C11 . . 113.94(14) ?
    N2 C13 C10 . . 123.44(15) ?
    N2 C13 H13 . . 118.3 ?
    C10 C13 H13 . . 118.3 ?
    N1 C14 C17 . . 109.19(13) ?
    N1 C14 C15 . . 108.07(13) ?
    C17 C14 C15 . . 109.53(14) ?
    N1 C14 C16 . . 109.30(13) ?
    C17 C14 C16 . . 108.73(14) ?
    C15 C14 C16 . . 111.99(15) ?
    C14 C15 H15A . . 109.5 ?
    C14 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C14 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C14 C16 H16A . . 109.5 ?
    C14 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    C14 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    C14 C17 H17A . . 109.5 ?
    C14 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    C14 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    N2 N1 C12 . . 124.27(13) ?
    N2 N1 C14 . . 115.40(12) ?
    C12 N1 C14 . . 120.33(13) ?
    C13 N2 N1 . . 119.34(14) ?
    C3 O1 C2 . . 117.83(13) ?
    C10 O2 C9 . . 118.79(12) ?
data_global
_journal_date_recd_electronic     2012-01-05
_journal_date_accepted     2012-05-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      6
_journal_page_first     o1707
_journal_page_last     o1707
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536812020491
_journal_coeditor_code     AA2046
_publ_contact_author_name     'Xianzhong Zhang'
_publ_contact_author_address
;
Key Laboratory of Radiopharmaceuticals, Ministry of Education,
College of Chemistry, Beijing Normal University, 19 Xinjiekou Outer St.,
Beijing 100875, People's Republic of China
;
_publ_contact_author_email     'zhangxzh@gmail.com'
_publ_contact_author_fax     '+8610-62205562'
_publ_contact_author_phone     '+8610-58802038'
_publ_section_title
;\
2-<i>tert</i>-Butyl-4-chloro-5-[4-(2-fluoroethoxy)benzyloxy]pyridazin-\
3(2<i>H</i>)-one
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Jing, Huihui' .
;
Key Laboratory of Radiopharmaceuticals, Ministry of Education,
College of Chemistry, Beijing Normal University, 19 Xinjiekou Outer St,
Beijing 100875, People's Republic of China
;
    'Mou, Tiantian' .
;
Key Laboratory of Radiopharmaceuticals, Ministry of Education,
College of Chemistry, Beijing Normal University, 19 Xinjiekou Outer St,
Beijing 100875, People's Republic of China
;
    'Zhang, Xianzhong' .
;
Key Laboratory of Radiopharmaceuticals, Ministry of Education,
College of Chemistry, Beijing Normal University, 19 Xinjiekou Outer St,
Beijing 100875, People's Republic of China
;
_exptl_special_details
;
IR spectrum (CH~2~Cl~2~, cm^-1^) \n: 1645 (C=O), 1249 (=C---O---C),
1095 (C---O---C).
^1^H-NMR (400 MHz, CDCl~3~) \d: 1.632 (s, 9H, N(C<i>H~3~</i>)<i>~3~</i>),
4.233 (dt, 2H, C<i>H~2~</i>CH~2~F), 4.772 (dt, 2H, CH~2~C<i>H~2~</i>F), 5.256
(s, 2H, <i>CH~2~</i>-phenyl), 6.965 (d, 2H, <i>O</i>-<i>phenyl</i>), 7.353 (d,
2H, <i>phenyl</i>-CH~2~O), 7.730 (s, 1H, N=C-<i>H</i>). ^13^C-NMR (100 MHz,
CDCl~3~) \d: 27.85, 66.33, 67.22 (d, J = 20 Hz), 71.73, 82.76 (d, J = 170 Hz),
115.08, 118.39, 125.31, 127.58, 128.97, 153.73, 158.86, 159.03; ^19^F-NMR \d:
-223.85. ESI-MS: m/<i>z</i> 355.2 [<i>M</i>+1]^+^.
;