#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200642.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2200642 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1055 _journal_page_last o1057 _publ_section_title ; 4-[\a-Benzoyl-\a-(2-phenylethynyl)methylene]isoquinoline-1,3-dione ; loop_ _publ_author_name 'Anwar Usman' 'Ibrahim Abdul Razak' 'Hoong-Kun Fun' 'Suchada Chantrapromma' 'Yan Zhang' 'Jian-Hua Xu' _chemical_formula_moiety 'C25 H15 N O3' _chemical_formula_sum 'C25 H15 N O3' _chemical_formula_iupac 'C25 H15 N O3' _chemical_formula_weight 377.38 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.5566(5) _cell_length_b 10.3679(7) _cell_length_c 12.7275(8) _cell_angle_alpha 102.2730(10) _cell_angle_beta 100.5620(10) _cell_angle_gamma 100.7030(10) _cell_volume 931.28(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.346 _diffrn_ambient_temperature 293(2) loop_ _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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 -.4918(3) -.5972(2) -.13467(17) .0542(7) Uani d . 1 . . O O2 -.2570(4) -.1525(2) .01873(17) .0619(7) Uani d . 1 . . O O3 -.4693(3) -.1049(2) -.36443(18) .0559(7) Uani d . 1 . . O N1 -.3748(4) -.3734(3) -.0629(2) .0414(7) Uani d . 1 . . N H1A -.398(4) -.377(3) -.005(3) .044(9) Uiso d . 1 . . H C1 -.2972(4) -.3435(3) -.2645(2) .0330(7) Uani d . 1 . . C C2 -.2354(4) -.3373(3) -.3609(2) .0418(8) Uani d . 1 . . C H2A -.1844 -.2534 -.3713 .050 Uiso calc R 1 . . H C3 -.2493(5) -.4540(3) -.4405(3) .0519(9) Uani d . 1 . . C H3A -.2109 -.4474 -.5049 .062 Uiso calc R 1 . . H C4 -.3184(5) -.5796(3) -.4270(3) .0493(8) Uani d . 1 . . C H4A -.3274 -.6576 -.4816 .059 Uiso calc R 1 . . H C5 -.3746(4) -.5886(3) -.3310(3) .0441(8) Uani d . 1 . . C H5A -.4205 -.6734 -.3206 .053 Uiso calc R 1 . . H C6 -.3632(4) -.4724(3) -.2500(2) .0348(7) Uani d . 1 . . C C7 -.4167(4) -.4871(3) -.1472(2) .0393(7) Uani d . 1 . . C C8 -.3000(4) -.2426(3) -.0653(2) .0377(7) Uani d . 1 . . C C9 -.2880(3) -.2212(3) -.1776(2) .0327(7) Uani d . 1 . . C C10 -.2815(4) -.0947(3) -.1910(2) .0343(7) Uani d . 1 . . C C11 -.2649(4) .0218(3) -.1047(2) .0400(7) Uani d . 1 . . C C12 -.2451(4) .1249(3) -.0370(3) .0431(8) Uani d . 1 . . C C13 -.2161(4) .2361(3) .0581(2) .0384(7) Uani d . 1 . . C C14 -.2562(4) .2101(3) .1548(3) .0457(8) Uani d . 1 . . C H14A -.3022 .1213 .1570 .055 Uiso calc R 1 . . H C15 -.2283(5) .3147(4) .2476(3) .0546(9) Uani d . 1 . . C H15A -.2566 .2968 .3120 .065 Uiso calc R 1 . . H C16 -.1584(5) .4462(4) .2447(3) .0601(10) Uani d . 1 . . C H16A -.1382 .5169 .3076 .072 Uiso calc R 1 . . H C17 -.1186(5) .4736(4) .1498(3) .0569(9) Uani d . 1 . . C H17A -.0714 .5625 .1484 .068 Uiso calc R 1 . . H C18 -.1483(4) .3694(3) .0563(3) .0493(8) Uani d . 1 . . C H18A -.1229 .3884 -.0083 .059 Uiso calc R 1 . . H C19 -.3155(4) -.0618(3) -.3040(2) .0370(7) Uani d . 1 . . C C20 -.1625(4) .0263(3) -.3304(2) .0358(7) Uani d . 1 . . C C21 .0167(4) .0594(3) -.2653(2) .0439(8) Uani d . 1 . . C H21A .029(4) .011(3) -.205(3) .055(9) Uiso d . 1 . . H C22 .1587(5) .1403(3) -.2928(3) .0549(9) Uani d . 1 . . C H22A .2780 .1633 -.2484 .066 Uiso calc R 1 . . H C23 .1222(5) .1872(3) -.3870(3) .0581(10) Uani d . 1 . . C H23A .2179 .2405 -.4065 .070 Uiso calc R 1 . . H C24 -.0544(5) .1552(3) -.4517(3) .0545(9) Uani d . 1 . . C H24A -.0774 .1879 -.5142 .065 Uiso calc R 1 . . H C25 -.1983(4) .0754(3) -.4250(2) .0454(8) Uani d . 1 . . C H25A -.3176 .0543 -.4691 .055 Uiso calc R 1 . . H 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 .0770(16) .0444(14) .0475(14) .0112(11) .0248(12) .0191(11) O2 .0987(18) .0518(15) .0241(12) .0014(13) .0105(12) .0037(11) O3 .0535(13) .0687(16) .0445(13) .0110(11) .0005(11) .0241(12) N1 .0605(16) .0428(16) .0249(14) .0096(12) .0163(12) .0140(12) C1 .0356(14) .0417(17) .0249(14) .0158(12) .0077(12) .0087(13) C2 .0551(18) .0438(19) .0344(16) .0168(14) .0195(14) .0145(15) C3 .075(2) .058(2) .0335(17) .0259(18) .0269(16) .0119(16) C4 .066(2) .046(2) .0376(17) .0238(16) .0170(16) .0025(15) C5 .0507(17) .0365(18) .0468(19) .0134(14) .0127(15) .0103(15) C6 .0389(14) .0383(17) .0308(15) .0135(12) .0114(13) .0097(13) C7 .0477(16) .0401(18) .0355(17) .0128(13) .0117(14) .0171(15) C8 .0495(16) .0399(18) .0259(16) .0106(13) .0106(13) .0111(14) C9 .0359(14) .0381(17) .0246(14) .0075(12) .0098(12) .0077(13) C10 .0390(14) .0363(17) .0276(15) .0081(12) .0105(12) .0062(13) C11 .0491(16) .0386(18) .0356(17) .0091(13) .0165(14) .0117(15) C12 .0519(17) .0401(18) .0384(18) .0116(14) .0170(15) .0062(15) C13 .0426(15) .0408(18) .0348(16) .0165(13) .0144(13) .0052(14) C14 .0504(17) .0469(19) .0438(18) .0137(14) .0172(15) .0129(16) C15 .063(2) .070(3) .0366(18) .0236(18) .0205(16) .0113(18) C16 .064(2) .069(3) .042(2) .0272(19) .0144(17) -.0093(18) C17 .062(2) .041(2) .064(2) .0104(15) .0210(18) .0005(18) C18 .0616(19) .047(2) .0426(19) .0154(15) .0215(16) .0082(16) C19 .0521(17) .0372(17) .0267(15) .0172(13) .0103(14) .0117(13) C20 .0533(16) .0332(16) .0268(15) .0161(13) .0150(13) .0100(13) C21 .0560(18) .046(2) .0310(16) .0110(14) .0109(14) .0118(15) C22 .0563(19) .058(2) .047(2) .0031(16) .0134(16) .0121(18) C23 .078(2) .045(2) .059(2) .0098(17) .035(2) .0173(18) C24 .083(2) .052(2) .049(2) .0301(18) .0335(19) .0299(18) C25 .0601(18) .0488(19) .0373(17) .0246(15) .0150(15) .0185(15) 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 O1 C7 . 1.233(3) ? O2 C8 . 1.207(3) ? O3 C19 . 1.214(3) ? N1 C7 . 1.356(4) yes N1 C8 . 1.378(4) yes N1 H1A . .80(3) ? C1 C6 . 1.399(4) yes C1 C2 . 1.401(4) ? C1 C9 . 1.476(4) yes C2 C3 . 1.376(4) ? C2 H2A . .9300 ? C3 C4 . 1.369(4) ? C3 H3A . .93 ? C4 C5 . 1.379(4) ? C4 H4A . .93 ? C5 C6 . 1.387(4) ? C5 H5A . .93 ? C6 C7 . 1.468(4) ? C8 C9 . 1.508(4) yes C9 C10 . 1.350(4) yes C10 C11 . 1.418(4) yes C10 C19 . 1.535(4) yes C11 C12 . 1.186(4) yes C12 C13 . 1.435(4) yes C13 C14 . 1.388(4) ? C13 C18 . 1.389(4) ? C14 C15 . 1.377(4) ? C14 H14A . .93 ? C15 C16 . 1.378(5) ? C15 H15A . .93 ? C16 C17 . 1.371(5) ? C16 H16A . .93 ? C17 C18 . 1.378(4) ? C17 H17A . .93 ? C18 H18A . .93 ? C19 C20 . 1.472(4) yes C20 C21 . 1.391(4) ? C20 C25 . 1.405(4) ? C21 C22 . 1.380(4) ? C21 H21A . 1.00(3) ? C22 C23 . 1.389(4) ? C22 H22A . .93 ? C23 C24 . 1.373(5) ? C23 H23A . .93 ? C24 C25 . 1.379(4) ? C24 H24A . .93 ? C25 H25A . .93 ? _cod_database_code 2200642