#------------------------------------------------------------------------------ #$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176787 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/21/75/2217577.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_2217577 loop_ _publ_author_name 'Jian-Ping Yong' 'Guan-Ping Yu' 'Jiu-Ming Li' 'Xue-Ling Hou' 'Haji Akber Aisa' _publ_section_title ; 7-Nitroquinazolin-4(3H)-one ; _journal_coeditor_code LH2576 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o427 _journal_page_last o427 _journal_paper_doi 10.1107/S1600536807062666 _journal_volume 64 _journal_year 2008 _chemical_formula_iupac 'C8 H5 N3 O3' _chemical_formula_moiety 'C8 H5 N3 O3' _chemical_formula_sum 'C8 H5 N3 O3' _chemical_formula_weight 191.15 _chemical_name_systematic ; 7-NitroQuinazolin-4(3H)-one ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 99.19(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.1063(10) _cell_length_b 11.206(2) _cell_length_c 13.528(3) _cell_measurement_reflns_used 6207 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 54.98 _cell_measurement_theta_min 6.00 _cell_volume 764.2(3) _computing_cell_refinement 'RAPID-AUTO (Rigaku, 2004)' _computing_data_collection 'RAPID-AUTO (Rigaku, 2004)' _computing_data_reduction 'RAPID-AUTO (Rigaku, 2004)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2001)' _computing_publication_material 'SHELXTL (Sheldrick, 2001)' _computing_structure_refinement 'SHELXTL (Sheldrick, 2001)' _computing_structure_solution 'SHELXTL (Sheldrick, 2001)' _diffrn_ambient_temperature 153(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID IP area-detector' _diffrn_measurement_method '\w Oscillation' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0212 _diffrn_reflns_av_sigmaI/netI 0.0178 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 5749 _diffrn_reflns_theta_full 25.01 _diffrn_reflns_theta_max 25.01 _diffrn_reflns_theta_min 3.05 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.132 _exptl_absorpt_correction_T_max 0.9792 _exptl_absorpt_correction_T_min 0.9691 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(ABSCOR; Higashi, 1995)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.662 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 392 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.149 _refine_diff_density_min -0.310 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 127 _refine_ls_number_reflns 1340 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.107 _refine_ls_R_factor_all 0.0366 _refine_ls_R_factor_gt 0.0343 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.0923P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0928 _refine_ls_wR_factor_ref 0.0956 _reflns_number_gt 1215 _reflns_number_total 1340 _reflns_threshold_expression I>2\s(I) _cod_data_source_file lh2576.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 764.1(3) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2217577 _cod_database_fobs_code 2217577 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 O O1 -0.37255(17) 0.37262(8) 0.24708(6) 0.0228(3) Uani d . 1 O O2 -0.1637(2) 0.51746(9) 0.33145(8) 0.0324(3) Uani d . 1 O O3 0.69259(17) -0.00398(7) 0.41669(6) 0.0203(3) Uani d . 1 N N1 0.6334(2) 0.33230(10) 0.53066(8) 0.0214(3) Uani d . 1 N N2 0.8443(2) 0.14538(9) 0.52489(7) 0.0183(3) Uani d . 1 H H2A 0.9807 0.1015 0.5512 0.022 Uiso calc R 1 C C1 0.8209(2) 0.25752(11) 0.56195(9) 0.0206(3) Uani d . 1 H H1B 0.9536 0.2827 0.6152 0.025 Uiso calc R 1 C C2 0.6655(2) 0.09785(11) 0.44863(8) 0.0163(3) Uani d . 1 C C3 0.4471(2) 0.17821(10) 0.40975(8) 0.0160(3) Uani d . 1 C C4 0.2491(2) 0.14293(11) 0.33110(9) 0.0188(3) Uani d . 1 H H4A 0.2557 0.0658 0.3025 0.023 Uiso calc R 1 C C5 0.0451(2) 0.21960(11) 0.29509(9) 0.0194(3) Uani d . 1 H H5A -0.0904 0.1964 0.2421 0.023 Uiso calc R 1 C C6 0.0434(2) 0.33253(11) 0.33893(9) 0.0171(3) Uani d . 1 C C7 0.2345(2) 0.37169(11) 0.41533(9) 0.0176(3) Uani d . 1 H H7A 0.2274 0.4498 0.4421 0.021 Uiso calc R 1 C C8 0.4409(2) 0.29261(11) 0.45270(8) 0.0166(3) Uani d . 1 N N3 -0.17982(19) 0.41378(10) 0.30265(7) 0.0194(3) Uani d . 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 O1 0.0179(5) 0.0261(6) 0.0224(5) -0.0023(4) -0.0028(3) 0.0042(3) O2 0.0344(6) 0.0166(5) 0.0416(6) 0.0077(4) -0.0086(4) -0.0043(4) O3 0.0219(5) 0.0143(5) 0.0248(5) 0.0033(4) 0.0043(3) -0.0018(3) N1 0.0228(6) 0.0167(6) 0.0227(5) 0.0021(4) -0.0023(4) -0.0026(4) N2 0.0167(5) 0.0155(6) 0.0219(5) 0.0034(4) 0.0003(4) 0.0017(4) C1 0.0225(7) 0.0170(7) 0.0208(6) 0.0016(5) -0.0005(5) -0.0008(4) C2 0.0170(6) 0.0146(7) 0.0183(6) -0.0009(5) 0.0062(4) 0.0020(4) C3 0.0171(6) 0.0146(7) 0.0174(6) -0.0001(5) 0.0056(4) 0.0017(4) C4 0.0208(7) 0.0145(7) 0.0217(6) -0.0011(5) 0.0049(5) -0.0034(5) C5 0.0192(6) 0.0196(7) 0.0185(6) -0.0032(5) 0.0010(4) -0.0011(5) C6 0.0165(6) 0.0156(6) 0.0195(6) 0.0014(5) 0.0036(4) 0.0033(5) C7 0.0201(7) 0.0127(6) 0.0199(6) 0.0010(5) 0.0033(5) -0.0006(4) C8 0.0182(6) 0.0150(6) 0.0168(6) -0.0016(5) 0.0034(4) 0.0009(5) N3 0.0192(6) 0.0191(6) 0.0197(5) 0.0013(4) 0.0020(4) 0.0037(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' 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 N1 C8 115.91(11) C1 N2 C2 123.16(10) C1 N2 H2A 118.4 C2 N2 H2A 118.4 N1 C1 N2 125.49(11) N1 C1 H1B 117.3 N2 C1 H1B 117.3 O3 C2 N2 121.57(11) O3 C2 C3 124.30(11) N2 C2 C3 114.12(11) C4 C3 C8 120.54(11) C4 C3 C2 120.97(11) C8 C3 C2 118.49(11) C5 C4 C3 120.34(11) C5 C4 H4A 119.8 C3 C4 H4A 119.8 C4 C5 C6 118.03(11) C4 C5 H5A 121.0 C6 C5 H5A 121.0 C7 C6 C5 123.78(11) C7 C6 N3 118.00(11) C5 C6 N3 118.21(11) C6 C7 C8 118.02(11) C6 C7 H7A 121.0 C8 C7 H7A 121.0 N1 C8 C7 117.89(11) N1 C8 C3 122.83(11) C7 C8 C3 119.28(11) O2 N3 O1 123.89(10) O2 N3 C6 117.99(10) O1 N3 C6 118.10(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 N3 1.2289(14) O2 N3 1.2240(15) O3 C2 1.2358(15) N1 C1 1.2916(17) N1 C8 1.3946(16) N2 C1 1.3652(16) N2 C2 1.3713(16) N2 H2A 0.8800 C1 H1B 0.9500 C2 C3 1.4644(17) C3 C4 1.4023(17) C3 C8 1.4099(17) C4 C5 1.3779(18) C4 H4A 0.9500 C5 C6 1.3982(18) C5 H5A 0.9500 C6 C7 1.3750(17) C6 N3 1.4799(16) C7 C8 1.4076(18) C7 H7A 0.9500 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 N2 H2A O3 3_756 0.88 1.98 2.8514(14) 168.5 C1 H1B O2 3_666 0.95 2.54 3.2703(17) 134.1 C1 H1B O1 4_766 0.95 2.55 3.0978(17) 117.1 C5 H5A O2 2_445 0.95 2.49 3.2846(16) 141.5 C7 H7A N1 3_666 0.95 2.55 3.4402(18) 155.4 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 C8 N1 C1 N2 0.28(19) C2 N2 C1 N1 -0.5(2) C1 N2 C2 O3 179.92(11) C1 N2 C2 C3 0.33(16) O3 C2 C3 C4 -0.08(19) N2 C2 C3 C4 179.50(10) O3 C2 C3 C8 -179.62(10) N2 C2 C3 C8 -0.04(16) C8 C3 C4 C5 -0.31(18) C2 C3 C4 C5 -179.83(11) C3 C4 C5 C6 0.30(18) C4 C5 C6 C7 0.47(19) C4 C5 C6 N3 -178.12(10) C5 C6 C7 C8 -1.21(18) N3 C6 C7 C8 177.39(10) C1 N1 C8 C7 -179.22(11) C1 N1 C8 C3 0.03(18) C6 C7 C8 N1 -179.57(10) C6 C7 C8 C3 1.15(17) C4 C3 C8 N1 -179.68(11) C2 C3 C8 N1 -0.14(17) C4 C3 C8 C7 -0.44(18) C2 C3 C8 C7 179.10(10) C7 C6 N3 O2 10.75(16) C5 C6 N3 O2 -170.57(11) C7 C6 N3 O1 -167.81(10) C5 C6 N3 O1 10.87(16)