#------------------------------------------------------------------------------ #$Date: 2024-12-11 14:15:11 +0000 (Wed, 11 Dec 2024) $ #$Revision: 296843 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101001.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_2101001 loop_ _publ_author_name 'Duke, N. E. C.' 'Codding, P. W.' _publ_section_title ; Structural and molecular modeling studies of quinazolinone anticonvulsants ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 719 _journal_page_last 726 _journal_paper_doi 10.1107/S0108768193000576 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C21 H15 N3 O2' _chemical_formula_weight 341.37 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _cell_angle_alpha 90. _cell_angle_beta 90.470(10) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 12.1646(5) _cell_length_b 5.5988(2) _cell_length_c 12.389(2) _cell_volume 843.75(14) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 0.731 _exptl_crystal_density_diffrn 1.35 _cod_data_source_file hh0630.cif _cod_data_source_block hh0630a _cod_original_cell_volume 843.80(10) _cod_original_sg_symbol_Hall 'P 2y1' _cod_database_code 2101001 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_attached_hydrogens N(1) N .57270(10) .3894 .23550(10) 1 C(2) C .68260(10) .4179(7) .24150(10) 0 N(3) N .74130(10) .2696(6) .31050(10) 0 C(4) C .6934(2) .0845(7) .3708(2) 0 O(5) O .74870(10) -.0332(6) .43390(10) 0 C(6) C .5748(2) .0487(7) .35300(10) 0 C(7) C .5208(2) -.1393(8) .4037(2) 1 C(8) C .4091(2) -.1680(8) .3877(2) 1 C(9) C .3515(2) -.0051(9) .3238(2) 1 C(10) C .4032(2) .1821(8) .2741(2) 1 C(11) C .5174(2) .2077(7) .28730(10) 0 C(12) C .73210(10) .5916(8) .1786(2) 1 C(13) C .6709(2) .7371(8) .1081(2) 0 O(14) O .56660(10) .7315(6) .10080(10) 0 C(15) C .7276(2) .9120(7) .0359(2) 0 C(16) C .6691(2) 1.1078(9) -.0014(2) 1 C(17) C .7194(3) 1.2698(10) -.0675(2) 1 N(18) N .8225(3) 1.2508(10) -.1007(2) 0 C(19) C .8783(2) 1.0595(12) -.0668(3) 1 C(20) C .8350(2) .8864(9) .0017(2) 1 C(21) C .85960(10) .3013(6) .32270(10) 0 C(22) C .8993(2) .4833(7) .3869(2) 1 C(23) C 1.0130(2) .5082(8) .3989(2) 1 C(24) C 1.0825(2) .3521(9) .3476(2) 1 C(25) C 1.0421(2) .1727(9) .2836(2) 1 C(26) C .9283(2) .1460(8) .2708(2) 1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(2) N(1) C(11) 123.3(2) N(1) C(2) N(3) 118.0(2) C(2) N(3) C(4) 123.7(2) C(2) N(3) C(21) 119.6(2) C(4) N(3) C(21) 116.6(2) C(2) C(12) C(13) 121.7(2) C(12) C(13) O(14) 123.7(3) C(12) C(13) C(15) 120.4 O(14) C(13) C(15) 115.9(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(11) N(1) 1.381(3) N(1) C(2) 1.347(2) C(2) C(12) 1.388(5) C(12) C(13) 1.403(4) C(13) O(14) 1.272(2) loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Vaitkus, Antanas' 2017-08-01T18:36:17+03:00 ; Marked attached hydrogen atoms. ; 2 'Vaitkus, Antanas' 2017-08-01T18:55:40+03:00 ; Updated space group information and added the symmetry operation list. ; 3 'Vaitkus, Antanas' 2024-12-11T16:12:30+02:00 ; Added the '_atom_site_type_symbol' data item. ;