#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004970.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2004970 loop_ _publ_author_name 'Magotra, D. K.' 'Gupta, V. K.' Rajnikant 'Goswami, K. N.' 'Thappa, R. K.' 'Agarwal, S. G.' _publ_section_title ; 7-Methoxyvasicinone Hydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1491 _journal_page_last 1493 _journal_paper_doi 10.1107/S0108270195010870 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'C12 H14 N2 O4' _chemical_formula_sum 'C12 H14 N2 O4' _chemical_formula_weight 250.3 _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_type_scat_source IntTabC _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 7.630(1) _cell_length_b 35.156(5) _cell_length_c 8.505(1) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 16 _cell_measurement_theta_min 12 _cell_volume 2281.4(5) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'Locally written program' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'PARST (Nardelli, 1983)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3145 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 2 _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.104 _exptl_absorpt_correction_type none _exptl_crystal_colour red-brown _exptl_crystal_density_diffrn 1.457 _exptl_crystal_density_meas 1.449 _exptl_crystal_density_method flotation _exptl_crystal_description rectangular _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.19 _refine_diff_density_max 0.20 _refine_diff_density_min -0.21 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.703 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 218 _refine_ls_number_reflns 1294 _refine_ls_R_factor_obs 0.049 _refine_ls_shift/esd_max -0.107_for_y_H22 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo)^2^+(0.1402P)^2^+7.37P], where P=(Fo^2^+2F~c~^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.149 _reflns_number_observed 1294 _reflns_number_total 1800 _reflns_observed_criterion F>4\s(F) _cod_data_source_file de1008.cif _cod_data_source_block de1008a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' 1/[\s^2^(Fo)^2^+(0.1402P)^2^+7.37P], where P=(Fo^2^+2F~c~^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo)^2^+(0.1402P)^2^+7.37P], where P=(Fo^2^+2F~c~^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2281.4 _cod_database_code 2004970 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,y,1/2-z x,1/2-y,1/2+z 1/2-x,1/2+y,z -x,-y,-z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z 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 0.052(3) 0.048(3) 0.033(2) 0.005(2) 0.001(2) 0.003(2) C2 0.049(3) 0.049(3) 0.043(2) 0.008(2) -0.010(2) -0.001(2) C3 0.032(2) 0.036(2) 0.037(2) 0.001(2) 0.001(2) -0.003(2) O3 0.039(2) 0.037(2) 0.070(2) -0.0030(10) -0.0070(10) 0.0060(10) C3a 0.027(2) 0.027(2) 0.035(2) -0.0010(10) 0.002(2) -0.001(2) N4 0.038(2) 0.0260(10) 0.033(2) 0.0010(10) -0.0010(10) -0.0010(10) C4a 0.028(2) 0.030(2) 0.033(2) -0.004(2) 0.002(2) -0.0040(10) C5 0.043(2) 0.034(2) 0.032(2) -0.001(2) 0.002(2) -0.005(2) C6 0.046(2) 0.035(2) 0.032(2) 0.000(2) -0.001(2) 0.005(2) C7 0.034(2) 0.031(2) 0.042(2) 0.001(2) 0.005(2) 0.003(2) O7 0.060(2) 0.036(2) 0.045(2) 0.0120(10) 0.0060(10) 0.0060(10) C8 0.034(2) 0.031(2) 0.036(2) -0.002(2) 0.004(2) -0.005(2) C8a 0.032(2) 0.029(2) 0.033(2) -0.004(2) 0.002(2) -0.001(2) C9 0.035(2) 0.035(2) 0.033(2) 0.003(2) 0.002(2) -0.004(2) 09 0.069(2) 0.056(2) 0.0310(10) 0.019(2) 0.0050(10) -0.0070(10) N10 0.039(2) 0.033(2) 0.028(2) 0.0030(10) 0.0010(10) 0.0020(10) C11 0.052(3) 0.034(2) 0.050(2) 0.010(2) 0.011(2) -0.001(2) 01W 0.051(2) 0.044(2) 0.049(2) 0.003(2) -0.003(2) -0.0120(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 -0.1567(7) 0.6637(1) -0.1388(5) 0.0445(15) C2 -0.2734(7) 0.6964(1) -0.0797(5) 0.0474(16) C3 -0.2135(5) 0.7039(1) 0.0872(5) 0.0351(12) O3 -0.0721(4) 0.7304(1) 0.0978(4) 0.0487(10) C3a -0.1423(5) 0.6660(1) 0.1384(4) 0.0298(11) N4 -0.1164(4) 0.6552(1) 0.2813(3) 0.0322(9) C4a -0.0436(5) 0.6189(1) 0.3002(4) 0.0303(11) C5 -0.0192(6) 0.6047(1) 0.4527(4) 0.0366(13) C6 0.0512(6) 0.5694(1) 0.4751(4) 0.0380(14) C7 0.1003(5) 0.5469(1) 0.3476(5) 0.0356(13) O7 0.1676(4) 0.5123(1) 0.3860(3) 0.0471(10) C8 0.0764(5) 0.5598(1) 0.1968(4) 0.0337(12) C8a 0.0047(5) 0.5959(1) 0.1726(4) 0.0315(12) C9 -0.0244(5) 0.6097(1) 0.0123(4) 0.0344(12) O9 0.0143(4) 0.5929(1) -0.1093(3) 0.0523(11) N10 -0.1050(4) 0.6449(1) 0.0071(3) 0.0332(10) C11 0.2168(7) 0.4874(1) 0.2597(6) 0.0456(14) O1W -0.2436(5) 0.7047(1) 0.5193(4) 0.0478(11) H11 -0.213(6) 0.645(1) -0.207(5) 0.048(12) H12 -0.054(6) 0.672(1) -0.193(5) 0.044(12) H21 -0.257(6) 0.718(1) -0.145(5) 0.055(14) H22 -0.407(9) 0.692(2) -0.083(7) 0.090(19) H3 -0.310(5) 0.714(1) 0.163(4) 0.031(10) H30 -0.136(10) 0.755(2) 0.065(8) 0.133(27) H5 -0.054(6) 0.622(1) 0.538(5) 0.050(12) H6 0.070(5) 0.561(1) 0.584(5) 0.032(10) H8 0.109(6) 0.545(1) 0.106(5) 0.05 H111 0.312(6) 0.501(1) 0.188(5) 0.059(14) H112 0.268(6) 0.464(1) 0.314(5) 0.058(13) H113 0.109(6) 0.480(1) 0.181(5) 0.059(13) H10W -0.346(9) 0.715(2) 0.474(7) 0.098(22) H20W -0.208(8) 0.690(2) 0.452(7) 0.092(23) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C3 C3a N10 108.6(3) yes C3 C3a N4 126.1(3) yes N4 C3a N10 125.2(3) yes C6 C7 C8 120.3(3) yes C6 C7 O7 115.0(3) yes O7 C7 C8 124.7(3) yes C3a N10 C9 123.4(3) yes C1 N10 C9 123.5(3) yes C1 N10 C3a 113.0(3) yes C2 C1 N10 102.5(3) no C1 C2 C3 105.2(3) no C2 C3 C3a 103.1(3) no C2 C3 O3 113.6(3) no O3 C3 C3a 106.7(3) no C3a N4 C4a 115.9(3) no N4 C4a C8a 122.7(3) no N4 C4a C5 118.9(3) no C5 C4a C8a 118.4(3) no C4a C5 C6 120.3(3) no C5 C6 C7 120.9(3) no C7 O7 C11 117.7(3) no C7 C8 C8a 119.3(3) no C4a C8a C8 120.8(3) no C8 C8a C9 119.8(3) no C4a C8a C9 119.3(3) no C8a C9 N10 113.2(3) no C8a C9 O9 126.1(3) no O9 C9 N10 120.7(3) no H11 C1 H12 106(3) no N10 C1 H12 109(3) no N10 C1 H11 109(3) no C2 C1 H12 114(2) no C2 C1 H11 116(3) no C1 C2 H22 117(3) no C1 C2 H21 109(3) no H21 C2 H22 103(4) no C3 C2 H22 110(3) no C3 C2 H21 112(3) no C2 C3 H3 115(2) no C3a C3 H3 112(2) no O3 C3 H3 106(2) no C3 O3 H30 100(4) no C4a C5 H5 116(3) no C6 C5 H5 124(3) no C5 C6 H6 118(2) no C7 C6 H6 121(2) no C7 C8 H8 122(3) no C8a C8 H8 118(3) no O7 C11 H113 114(3) no O7 C11 H112 104(3) no O7 C11 H111 109(2) no H112 C11 H113 113(3) no H111 C11 H113 105(3) no H111 C11 H112 111(4) no H10W O1W H20W 104(6) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.538(6) yes C1 N10 1.460(5) yes C2 C3 1.514(6) yes C3 O3 1.428(5) yes C3 C3a 1.503(5) yes C3a N4 1.288(4) yes C3a N10 1.370(4) yes N4 C4a 1.401(5) yes C4a C5 1.402(5) yes C4a C8a 1.403(5) yes C5 C6 1.366(5) yes C6 C7 1.393(5) yes C7 O7 1.360(5) yes C7 C8 1.372(5) yes O7 C11 1.436(5) yes C8 C8a 1.397(5) yes C8a C9 1.464(5) yes C9 O9 1.227(4) yes C9 N10 1.383(5) yes C1 H11 0.97(4) no C1 H12 0.96(4) no C2 H21 0.94(5) no C2 H22 1.03(7) no C3 H3 1.04(4) no O3 H30 1.04(7) no C5 H5 0.98(4) no C6 H6 0.98(4) no C8 H8 0.97(4) no C11 H111 1.07(5) no C11 H112 1.01(5) no C11 H113 1.09(5) no O1W H10W 0.95(6) no O1W H20W 0.82(6) no 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_publ_flag C2 C1 N10 C3a -12.9(4) yes N10 C1 C2 C3 24.7(4) yes C1 C2 C3 C3a -27.2(4) yes C2 C3 C3a N10 20.0(4) yes C3 C3a N10 C1 -4.4(4) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139054946