#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012697.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_2012697 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o263 _journal_page_last o265 _publ_section_title ; Di-2-pyridyl ketone p-aminobenzoylhydrazone hydrate ; loop_ _publ_author_name 'Bakir, Mohammed' 'Orville Green' _chemical_name_common 'Di-2-pyridyl ketone p-aminobenzoylhydrazone hydrate' _chemical_formula_moiety 'C18 H15 N5 O , H2 O' _chemical_formula_sum 'C18 H17 N5 O2' _chemical_formula_weight 335.37 _chemical_melting_point 400 _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 8.6648(10) _cell_length_b 9.9630(16) _cell_length_c 11.1996(11) _cell_angle_alpha 91.083(9) _cell_angle_beta 109.199(5) _cell_angle_gamma 109.571(10) _cell_volume 851.21(19) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.308 _diffrn_ambient_temperature 298(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 N1 0.5842(2) 0.30151(16) 0.32922(14) 0.0743(5) Uani d . 1 . . N C11 0.4877(3) 0.1993(2) 0.3790(2) 0.0963(9) Uani d . 1 . . C H11A 0.4935 0.2220 0.4617 0.116 Uiso calc R 1 . . H C12 0.3817(3) 0.0645(2) 0.3159(2) 0.0887(8) Uani d . 1 . . C H12A 0.3155 -0.0020 0.3539 0.106 Uiso calc R 1 . . H C13 0.3755(3) 0.0300(2) 0.19650(19) 0.0810(7) Uani d . 1 . . C H13A 0.3052 -0.0613 0.1511 0.097 Uiso calc R 1 . . H C14 0.4738(3) 0.13115(19) 0.14301(17) 0.0666(6) Uani d . 1 . . C H14A 0.4711 0.1083 0.0612 0.080 Uiso calc R 1 . . H C15 0.5769(2) 0.26686(17) 0.21077(16) 0.0531(5) Uani d . 1 . . C C1 0.6862(2) 0.37739(17) 0.15655(15) 0.0489(4) Uani d . 1 . . C N2 0.4948(2) 0.32413(15) -0.06348(13) 0.0577(4) Uani d . 1 . . N C21 0.4712(3) 0.31476(19) -0.18867(17) 0.0658(5) Uani d . 1 . . C H21A 0.3584 0.2944 -0.2470 0.079 Uiso calc R 1 . . H C22 0.6033(3) 0.3335(2) -0.23497(18) 0.0698(6) Uani d . 1 . . C H22A 0.5806 0.3278 -0.3224 0.084 Uiso calc R 1 . . H C23 0.7696(3) 0.3607(2) -0.15089(18) 0.0682(6) Uani d . 1 . . C H23A 0.8616 0.3722 -0.1799 0.082 Uiso calc R 1 . . H C24 0.7971(3) 0.37061(18) -0.02213(17) 0.0576(5) Uani d . 1 . . C H24A 0.9085 0.3880 0.0372 0.069 Uiso calc R 1 . . H C25 0.6590(2) 0.35461(16) 0.01796(15) 0.0484(4) Uani d . 1 . . C N3 0.80950(19) 0.49946(14) 0.21342(12) 0.0500(4) Uani d . 1 . . N N4 0.84465(19) 0.54217(13) 0.33902(12) 0.0511(4) Uani d . 1 . . N H4A 0.7931 0.4862 0.3828 0.061 Uiso calc R 1 . . H C2 0.9646(2) 0.67696(18) 0.39298(15) 0.0501(4) Uani d . 1 . . C O2 1.05071(18) 0.75088(13) 0.33431(11) 0.0727(4) Uani d . 1 . . O C31 0.9784(2) 0.72869(17) 0.52141(14) 0.0462(4) Uani d . 1 . . C C32 1.0880(3) 0.86984(18) 0.57435(16) 0.0611(5) Uani d . 1 . . C H32A 1.1512 0.9263 0.5288 0.073 Uiso calc R 1 . . H C33 1.1049(3) 0.92749(19) 0.69182(16) 0.0650(6) Uani d . 1 . . C H33A 1.1790 1.0223 0.7244 0.078 Uiso calc R 1 . . H C34 1.0138(3) 0.84741(18) 0.76295(15) 0.0556(5) Uani d . 1 . . C C35 0.9039(3) 0.70589(18) 0.71144(15) 0.0597(5) Uani d . 1 . . C H35A 0.8414 0.6494 0.7574 0.072 Uiso calc R 1 . . H C36 0.8871(2) 0.64892(18) 0.59283(16) 0.0571(5) Uani d . 1 . . C H36A 0.8124 0.5543 0.5598 0.068 Uiso calc R 1 . . H N5 1.0333(2) 0.90457(17) 0.88126(13) 0.0776(6) Uani d . 1 . . N H5A 1.1032 0.9917 0.9126 0.093 Uiso calc R 1 . . H H5B 0.9758 0.8534 0.9244 0.093 Uiso calc R 1 . . H O1 0.8545(3) 0.76604(18) 1.05729(18) 0.0799(5) Uani d . 1 . . O H1 0.738(4) 0.728(3) 1.038(2) 0.126(11) Uiso d . 1 . . H H2 0.899(4) 0.738(3) 1.124(3) 0.144(13) Uiso d . 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 N1 0.0835(13) 0.0663(10) 0.0572(9) -0.0013(9) 0.0348(9) -0.0001(8) C11 0.112(2) 0.0878(16) 0.0662(13) -0.0082(15) 0.0481(14) 0.0050(12) C12 0.0872(18) 0.0733(14) 0.0783(15) -0.0070(13) 0.0317(14) 0.0157(12) C13 0.0945(18) 0.0521(11) 0.0692(14) 0.0049(12) 0.0171(13) 0.0112(10) C14 0.0813(15) 0.0472(10) 0.0579(11) 0.0094(10) 0.0224(11) 0.0045(9) C15 0.0573(12) 0.0476(9) 0.0484(10) 0.0125(9) 0.0181(9) 0.0036(8) C1 0.0532(11) 0.0435(9) 0.0465(9) 0.0135(9) 0.0177(9) 0.0018(7) N2 0.0586(11) 0.0576(9) 0.0501(8) 0.0157(8) 0.0167(8) 0.0029(7) C21 0.0698(15) 0.0672(12) 0.0505(11) 0.0211(11) 0.0131(10) 0.0047(9) C22 0.0914(18) 0.0659(12) 0.0477(11) 0.0193(12) 0.0289(12) 0.0002(9) C23 0.0759(16) 0.0656(12) 0.0645(12) 0.0142(11) 0.0388(12) -0.0022(10) C24 0.0553(12) 0.0557(10) 0.0550(11) 0.0112(9) 0.0207(9) -0.0032(8) C25 0.0508(11) 0.0408(9) 0.0475(9) 0.0087(8) 0.0184(9) -0.0021(7) N3 0.0542(10) 0.0496(8) 0.0424(7) 0.0146(7) 0.0170(7) -0.0015(6) N4 0.0598(10) 0.0441(8) 0.0414(7) 0.0083(7) 0.0191(7) -0.0011(6) C2 0.0512(11) 0.0477(9) 0.0469(9) 0.0109(9) 0.0194(9) -0.0002(8) O2 0.0834(11) 0.0608(8) 0.0597(8) -0.0048(7) 0.0402(8) -0.0085(6) C31 0.0474(11) 0.0442(9) 0.0423(9) 0.0112(8) 0.0159(8) 0.0022(7) C32 0.0694(14) 0.0497(10) 0.0551(10) 0.0028(10) 0.0302(10) 0.0008(8) C33 0.0778(15) 0.0487(10) 0.0546(11) 0.0010(10) 0.0290(10) -0.0065(8) C34 0.0659(13) 0.0524(10) 0.0434(9) 0.0145(10) 0.0205(9) 0.0016(8) C35 0.0716(14) 0.0547(10) 0.0495(10) 0.0106(10) 0.0297(10) 0.0081(8) C36 0.0643(13) 0.0430(9) 0.0532(10) 0.0057(9) 0.0217(10) 0.0021(8) N5 0.1009(15) 0.0698(10) 0.0504(9) 0.0089(10) 0.0354(9) -0.0076(7) O1 0.0798(13) 0.0870(11) 0.0781(11) 0.0231(10) 0.0409(10) 0.0291(9) 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 N1 C15 . 1.340(2) no N1 C11 . 1.344(2) no C11 C12 . 1.363(3) no C11 H11A . 0.9300 no C12 C13 . 1.354(3) no C12 H12A . 0.9300 no C13 C14 . 1.372(2) no C13 H13A . 0.9300 no C14 C15 . 1.381(2) no C14 H14A . 0.9300 no C15 C1 . 1.478(2) yes C1 N3 . 1.2957(19) yes C1 C25 . 1.492(2) yes N2 C25 . 1.340(2) no N2 C21 . 1.345(2) no C21 C22 . 1.366(3) no C21 H21A . 0.9300 no C22 C23 . 1.368(3) no C22 H22A . 0.9300 no C23 C24 . 1.378(2) no C23 H23A . 0.9300 no C24 C25 . 1.374(2) no C24 H24A . 0.9300 no N3 N4 . 1.3643(16) yes N4 C2 . 1.3675(19) yes N4 H4A . 0.8600 no C2 O2 . 1.2260(18) yes C2 C31 . 1.472(2) yes C31 C36 . 1.384(2) no C31 C32 . 1.391(2) no C32 C33 . 1.368(2) no C32 H32A . 0.9300 no C33 C34 . 1.382(2) no C33 H33A . 0.9300 no C34 N5 . 1.3668(19) yes C34 C35 . 1.391(2) no C35 C36 . 1.377(2) no C35 H35A . 0.9300 no C36 H36A . 0.9300 no N5 H5A . 0.8600 no N5 H5B . 0.8600 no O1 H1 . 0.90(3) yes O1 H2 . 0.83(3) yes