#------------------------------------------------------------------------------ #$Date: 2008-04-05 11:13:02 +0300 (Sat, 05 Apr 2008) $ #$Revision: 340 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2101094.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_2101094 loop_ _publ_author_name 'Prout, K.' 'Bannister, C.' 'Burns, K.' 'Chen, M.' 'Warrington, B. H.' 'Vinter, J. G.' _publ_section_title ; Crystal and molecular structures of pyridazinone cardiovascular agents ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 71 _journal_page_last 85 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'C10 H11 N3 O' _chemical_formula_weight 189.22 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.85(2) _cell_angle_beta 102.06(2) _cell_angle_gamma 96.57(2) _cell_formula_units_Z 4 _cell_length_a 7.470(2) _cell_length_b 11.520(2) _cell_length_c 11.898(4) _cell_volume 900.7 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 0.102 _exptl_crystal_density_diffrn 1.4 _exptl_crystal_F_000 400 _[local]_cod_data_source_file ha0118.cif loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N(1a) .3417(3) -.1274(2) .1268(2) .0342 N(2a) .3794(3) -.2348(2) .1483(2) .0348 C(3a) .3138(4) -.3593(2) .0700(2) .0350 C(4a) .1774(5) -.3849(3) -.0528(3) .0432 C(5a) .2192(5) -.2809(3) -.0958(3) .0411 C(6a) .2665(3) -.1481(2) .0113(2) .0308 O(7a) .3561(3) -.4454(2) .1009(2) .0424 C(8a) .2387(3) -.0362(2) -.0159(2) .0304 C(9a) .2701(4) .0876(2) .0807(2) .0354 C(10a) .2563(4) .1932(3) .0547(2) .0385 C(11a) .2091(3) .1794(2) -.0708(2) .0343 C(12a) .1750(4) .0563(3) -.1676(3) .0389 C(13a) .1890(4) -.0481(2) -.1407(2) .0355 N(14a) .1929(4) .2852(2) -.0989(2) .0440 N(1b) .6367(3) -.5089(2) .3603(2) .0349 N(2b) .6190(3) -.4017(2) .3341(2) .0358 C(3b) .6993(3) -.2783(2) .4093(2) .0330 C(4b) .8254(4) -.2495(3) .5371(2) .0375 C(5b) .7968(4) -.3550(2) .5802(2) .0371 C(6b) .7226(3) -.4878(2) .4747(2) .0303 O(7b) .6736(3) -.1932(2) .3724(2) .0401 C(8b) .7354(3) -.6013(2) .5023(2) .0308 C(9b) .6565(3) -.7269(2) .4083(2) .0328 C(10b) .6591(4) -.8331(2) .4334(2) .0356 C(11b) .7460(4) -.8195(2) .5568(2) .0355 C(12b) .8270(4) -.6954(2) .6505(2) .0355 C(13b) .8209(4) -.5890(2) .6239(2) .0340 N(14b) .7486(4) -.9250(2) .5832(3) .0471 H(1) .248(4) .369(3) -.030(3) ? H(2) .214(4) .271(3) -.169(3) ? H(3) .145(4) .050(3) -.251(3) ? H(4) .165(4) -.129(3) -.209(3) ? H(5) .304(4) .098(2) .166(2) ? H(6) .287(3) .282(2) .124(2) ? H(7) .453(4) -.215(3) .224(3) ? H(8) .033(5) -.388(4) -.034(3) ? H(9) .174(4) -.469(3) -.111(3) ? H(10) .118(4) -.288(3) -.162(3) ? H(11) .326(5) -.299(4) -.125(4) ? H(12) .798(5) -.914(3) .666(3) ? H(13) .704(4) -1.007(3) .512(3) ? H(14) .886(4) -.687(3) .735(3) ? H(15) .875(4) -.503(3) .695(2) ? H(16) .584(3) -.738(2) .324(2) ? H(17) .589(3) -.921(2) .364(2) ? H(18) .526(4) -.427(3) .253(3) ? H(19) .953(5) -.233(3) .533(3) ? H(20) .801(4) -.169(3) .604(3) ? H(21) .702(5) -.342(3) .635(3) ? H(22) .903(4) -.354(3) .633(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N(14a) C(11a) 1.393(3) C(11a) C(10a) 1.388(4) C(10a) C(9a) 1.386(4) C(9a) C(8a) 1.399(3) C(8a) C(13a) 1.395(3) C(13a) C(12a) 1.377(4) C(12a) C(11a) 1.399(4) C(6a) C(8a) 1.471(3) C(6a) N(1a) 1.284(3) N(1a) N(2a) 1.404(3) N(2a) C(3a) 1.332(3) C(3a) O(7a) 1.234(3) C(3a) C(4a) 1.493(4) C(4a) C(5a) 1.500(4) C(5a) C(6a) 1.503(3) N(14b) C(11b) 1.370(3) C(11b) C(10b) 1.391(3) C(10b) C(9b) 1.382(4) C(9b) C(8b) 1.396(3) C(8b) C(13b) 1.401(3) C(13b) C(12b) 1.368(3) C(12b) C(11b) 1.412(3) C(6b) C(8b) 1.474(3) C(6b) N(1b) 1.289(3) N(1b) N(2b) 1.400(3) N(2b) C(3b) 1.331(3) C(3b) O(7b) 1.238(3) C(3b) C(4b) 1.497(3) C(4b) C(5b) 1.502(3) C(5b) C(6b) 1.498(3) N(2a) H(7) .88 C(4a) H(8) 1.15 C(4a) H(9) .93 C(5a) H(10) .94 C(5a) H(11) .94 C(9a) H(5) .94 C(10a) H(6) 1.00 C(12a) H(3) .95 C(13a) H(4) .94 N(14a) H(1) .97 N(14a) H(2) .84 N(2b) H(18) .98 C(4b) H(19) .96 C(4b) H(20) 1.03 C(5b) H(21) 1.04 C(5b) H(22) .90 C(9b) H(16) .99 C(10b) H(17) 1.01 C(12b) H(14) .97 C(13b) H(15) .98 N(14b) H(12) .92 N(14b) H(13) .95 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(12a) C(11a) C(10a) 118.0(2) C(11a) C(10a) C(9a) 120.7(2) C(10a) C(9a) C(8a) 121.7(2) C(9a) C(8a) C(13a) 116.6(2) C(8a) C(13a) C(12a) 122.1(3) C(13a) C(12a) C(11a) 120.9(2) N(1a) C(6a) C(5a) 121.8(2) C(6a) N(1a) N(2a) 116.7(2) N(1a) N(2a) C(3a) 128.1(2) N(2a) C(3a) C(4a) 114.6(2) C(3a) C(4a) C(5a) 111.8(2) C(4a) C(5a) C(6a) 112.3(2) N(2a) C(3a) O(7a) 121.9(2) C(4a) C(3a) O(7a) 123.4(2) N(1a) C(6a) C(8a) 118.0(2) C(5a) C(6a) C(8a) 120.0(2) C(6a) C(8a) C(9a) 122.0(2) C(6a) C(8a) C(13a) 121.2(2) C(10a) C(11a) N(14a) 121.4(2) C(12a) C(11a) N(14a) 120.6(2) C(12b) C(11b) C10b) 117.7(2) C(11b) C(10b) C(9b) 120.4(2) C(10b) C(9b) C(8b) 122.3(2) C(9b) C(8b) C(13b) 116.7(2) C(8b) C(13b) C(12b) 121.7(2) C(13b) C(12b) C(11b) 121.1(2) N(1b) C(6b) C(5b) 122.0(2) C(6b) N(1b) N(2b) 117.7(2) N(1b) N(2b) C(3b) 127.8(2) N(2b) C(3b) C(4b) 116.8(2) C(3b) C(4b) C(5b) 114.4(2) C(4b) C(5b) C(6b) 114.6(2) N(2b) C(3b) O(7b) 120.8(2) C(4b) C(3b) O(7b) 122.4(2) N(1b) C(6b) C(8b) 117.2(2) C(5b) C(6b) C(8b) 119.6(2) C(6b) C(8b) C(9b) 121.4(2) C(6b) C(8b) C(13b) 121.8(2) C(10b) C(11b) N(14b) 121.3(2) C(12b) C(11b) N(14b) 121.0(2)