data_baid07s _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H16 N2 O5' _chemical_formula_weight 244.25 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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? 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 8.588(2) _cell_length_b 10.497(3) _cell_length_c 13.784(3) _cell_angle_alpha 90.00 _cell_angle_beta 112.505(11) _cell_angle_gamma 90.00 _cell_volume 1148.0(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.413 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 520 _exptl_absorpt_coefficient_mu 0.114 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7778 _diffrn_reflns_av_R_equivalents 0.0305 _diffrn_reflns_av_sigmaI/netI 0.0482 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 28.31 _reflns_number_total 2750 _reflns_number_gt 2033 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2750 _refine_ls_number_parameters 154 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0603 _refine_ls_R_factor_gt 0.0440 _refine_ls_wR_factor_ref 0.1045 _refine_ls_wR_factor_gt 0.1000 _refine_ls_goodness_of_fit_ref 0.977 _refine_ls_restrained_S_all 0.977 _refine_ls_shift/su_max 0.486 _refine_ls_shift/su_mean 0.044 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5178(2) 0.71163(15) 0.68216(12) 0.0226(3) Uani 1 1 d . . . H1A H 0.6296 0.6788 0.7222 0.027 Uiso 1 1 calc R . . H1B H 0.5257 0.8024 0.6716 0.027 Uiso 1 1 calc R . . C2 C 0.40100(19) 0.68549(14) 0.73754(11) 0.0198(3) Uani 1 1 d . . . C3 C 0.29186(19) 0.57688(14) 0.68335(11) 0.0196(3) Uani 1 1 d . . . C4 C 0.3418(2) 0.52886(15) 0.59718(12) 0.0231(4) Uani 1 1 d . . . H4A H 0.2437 0.5079 0.5350 0.028 Uiso 1 1 calc R . . H4B H 0.4135 0.4543 0.6194 0.028 Uiso 1 1 calc R . . C5 C 0.4386(2) 0.64243(15) 0.57666(12) 0.0233(4) Uani 1 1 d . . . H5A H 0.5251 0.6130 0.5529 0.028 Uiso 1 1 calc R . . H5B H 0.3625 0.6985 0.5237 0.028 Uiso 1 1 calc R . . C6 C 0.7072(2) 0.87384(16) 0.52702(12) 0.0270(4) Uani 1 1 d . . . H6A H 0.6060 0.8223 0.4994 0.032 Uiso 1 1 calc R . . H6B H 0.6894 0.9409 0.5700 0.032 Uiso 1 1 calc R . . C7 C 0.7465(2) 0.93018(15) 0.43865(12) 0.0214(3) Uani 1 1 d . . . C8 C 0.90491(19) 0.86901(14) 0.44118(11) 0.0194(3) Uani 1 1 d . . . C9 C 0.9769(2) 0.78261(15) 0.53297(12) 0.0229(3) Uani 1 1 d . . . H9A H 1.0897 0.8094 0.5776 0.028 Uiso 1 1 calc R . . H9B H 0.9817 0.6958 0.5101 0.028 Uiso 1 1 calc R . . C10 C 0.8574(2) 0.79209(18) 0.59195(13) 0.0325(4) Uani 1 1 d . . . H10A H 0.8196 0.7078 0.6019 0.039 Uiso 1 1 calc R . . H10B H 0.9155 0.8304 0.6604 0.039 Uiso 1 1 calc R . . N1 N 0.16914(16) 0.54435(12) 0.70880(9) 0.0213(3) Uani 1 1 d . . . N2 N 0.95600(16) 0.89705(12) 0.36774(9) 0.0208(3) Uani 1 1 d . . . O1 O 0.39364(14) 0.74264(10) 0.81284(8) 0.0250(3) Uani 1 1 d . . . O2 O 0.08013(14) 0.44360(11) 0.64886(8) 0.0288(3) Uani 1 1 d . . . H2 H -0.0117 0.4355 0.6567 0.043 Uiso 1 1 d R . . O3 O 0.66468(14) 1.00831(10) 0.37511(8) 0.0266(3) Uani 1 1 d . . . O4 O 1.10356(13) 0.83400(10) 0.37885(8) 0.0252(3) Uani 1 1 d . . . H4 H 1.1353 0.8571 0.3310 0.038 Uiso 1 1 d R . . O5 O 0.20097(13) 0.95819(10) 0.81967(8) 0.0249(3) Uani 1 1 d . . . H11 H 0.1717 0.9931 0.7625 0.037 Uiso 1 1 d R . . H12 H 0.2593 0.8900 0.8187 0.037 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0265(9) 0.0223(8) 0.0239(8) 0.0013(6) 0.0151(6) 0.0013(7) C2 0.0237(8) 0.0201(8) 0.0182(7) 0.0045(6) 0.0109(6) 0.0056(6) C3 0.0232(8) 0.0212(8) 0.0177(7) 0.0022(6) 0.0113(6) 0.0028(6) C4 0.0277(9) 0.0266(8) 0.0204(8) -0.0035(6) 0.0152(6) -0.0005(7) C5 0.0274(9) 0.0274(9) 0.0214(8) 0.0028(7) 0.0161(6) 0.0017(7) C6 0.0320(9) 0.0299(9) 0.0264(9) 0.0012(7) 0.0193(7) -0.0004(7) C7 0.0258(8) 0.0206(8) 0.0199(8) -0.0028(6) 0.0110(6) -0.0035(6) C8 0.0250(8) 0.0176(7) 0.0179(7) -0.0005(6) 0.0108(6) -0.0026(6) C9 0.0297(9) 0.0221(8) 0.0205(8) 0.0025(6) 0.0136(6) 0.0000(7) C10 0.0356(10) 0.0415(10) 0.0277(9) 0.0090(8) 0.0202(8) 0.0036(8) N1 0.0252(7) 0.0228(7) 0.0186(6) 0.0003(5) 0.0113(5) -0.0018(6) N2 0.0235(7) 0.0220(7) 0.0196(7) -0.0002(5) 0.0114(5) 0.0005(6) O1 0.0319(7) 0.0254(6) 0.0224(6) -0.0027(5) 0.0155(5) 0.0031(5) O2 0.0308(7) 0.0331(7) 0.0289(6) -0.0084(5) 0.0187(5) -0.0103(5) O3 0.0319(7) 0.0248(6) 0.0258(6) 0.0044(5) 0.0140(5) 0.0038(5) O4 0.0284(6) 0.0300(6) 0.0241(6) 0.0045(5) 0.0178(5) 0.0057(5) O5 0.0300(6) 0.0270(6) 0.0215(6) 0.0044(5) 0.0140(5) 0.0060(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.500(2) . ? C1 C5 1.532(2) . ? C2 O1 1.2212(17) . ? C2 C3 1.483(2) . ? C3 N1 1.2781(18) . ? C3 C4 1.496(2) . ? C4 C5 1.540(2) . ? C6 C7 1.504(2) . ? C6 C10 1.522(2) . ? C7 O3 1.2093(18) . ? C7 C8 1.492(2) . ? C8 N2 1.2821(18) . ? C8 C9 1.486(2) . ? C9 C10 1.537(2) . ? N1 O2 1.3791(16) . ? N2 O4 1.3852(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C5 104.83(12) . . ? O1 C2 C3 125.26(14) . . ? O1 C2 C1 127.22(14) . . ? C3 C2 C1 107.51(12) . . ? N1 C3 C2 119.71(13) . . ? N1 C3 C4 130.17(14) . . ? C2 C3 C4 109.92(13) . . ? C3 C4 C5 102.93(12) . . ? C1 C5 C4 105.51(12) . . ? C7 C6 C10 107.20(13) . . ? O3 C7 C8 125.49(14) . . ? O3 C7 C6 127.21(15) . . ? C8 C7 C6 107.27(13) . . ? N2 C8 C9 131.00(14) . . ? N2 C8 C7 117.84(14) . . ? C9 C8 C7 111.16(12) . . ? C8 C9 C10 105.46(13) . . ? C6 C10 C9 108.20(13) . . ? C3 N1 O2 111.50(12) . . ? C8 N2 O4 112.22(12) . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 C1 C2 O1 -162.99(15) . . . . ? C5 C1 C2 C3 16.32(16) . . . . ? O1 C2 C3 N1 6.6(2) . . . . ? C1 C2 C3 N1 -172.74(13) . . . . ? O1 C2 C3 C4 -178.06(14) . . . . ? C1 C2 C3 C4 2.62(16) . . . . ? N1 C3 C4 C5 154.54(16) . . . . ? C2 C3 C4 C5 -20.18(16) . . . . ? C2 C1 C5 C4 -28.79(16) . . . . ? C3 C4 C5 C1 29.82(16) . . . . ? C10 C6 C7 O3 -173.66(15) . . . . ? C10 C6 C7 C8 7.90(17) . . . . ? O3 C7 C8 N2 -3.0(2) . . . . ? C6 C7 C8 N2 175.46(13) . . . . ? O3 C7 C8 C9 177.08(15) . . . . ? C6 C7 C8 C9 -4.44(17) . . . . ? N2 C8 C9 C10 179.28(16) . . . . ? C7 C8 C9 C10 -0.84(17) . . . . ? C7 C6 C10 C9 -8.52(18) . . . . ? C8 C9 C10 C6 5.76(18) . . . . ? C2 C3 N1 O2 178.78(12) . . . . ? C4 C3 N1 O2 4.5(2) . . . . ? C9 C8 N2 O4 0.0(2) . . . . ? C7 C8 N2 O4 -179.84(12) . . . . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 28.31 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 0.330 _refine_diff_density_min -0.225 _refine_diff_density_rms 0.050