#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013280.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_2013280 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first o213 _journal_page_last o215 _publ_section_title ; 16-(4-Cyanobenzylidene)-17-oxoandrost-5-en-3\b-ol ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Hema, R.' 'Parthasarathi, V.' 'Thamotharan, S.' 'Dubey, S.' 'Jindal, D. P.' _chemical_formula_moiety 'C27 H31 N O2' _chemical_formula_sum 'C27 H31 N O2' _chemical_formula_iupac 'C27 H31 N O2' _chemical_formula_weight 401.53 _chemical_melting_point .565E-305 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 6.005(3) _cell_length_b 17.448(4) _cell_length_c 10.453(5) _cell_angle_alpha 90.00 _cell_angle_beta 93.846(4) _cell_angle_gamma 90.00 _cell_volume 1092.8(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.220 _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 C1 0.6176(7) 0.9445(3) 0.7316(4) 0.0427(11) Uani d . 1 . . C H1A 0.5235 0.9472 0.6526 0.051 Uiso calc R 1 . . H H1B 0.5279 0.9241 0.7975 0.051 Uiso calc R 1 . . H C2 0.6909(8) 1.0249(3) 0.7695(5) 0.0469(12) Uani d . 1 . . C H2A 0.7709 1.0476 0.7013 0.056 Uiso calc R 1 . . H H2B 0.5608 1.0563 0.7818 0.056 Uiso calc R 1 . . H C3 0.8401(9) 1.0232(3) 0.8918(4) 0.0472(12) Uani d . 1 . . C H3 0.7568 1.0011 0.9604 0.057 Uiso calc R 1 . . H C4 1.0418(8) 0.9741(3) 0.8734(5) 0.0473(12) Uani d . 1 . . C H4A 1.1311 0.9707 0.9540 0.057 Uiso calc R 1 . . H H4B 1.1320 0.9984 0.8114 0.057 Uiso calc R 1 . . H C5 0.9813(7) 0.8942(2) 0.8277(4) 0.0345(10) Uani d . 1 . . C C6 1.0714(7) 0.8333(3) 0.8848(4) 0.0398(10) Uani d . 1 . . C H6 1.1724 0.8420 0.9547 0.048 Uiso calc R 1 . . H C7 1.0280(8) 0.7515(3) 0.8486(4) 0.0400(11) Uani d . 1 . . C H7A 0.9454 0.7272 0.9142 0.048 Uiso calc R 1 . . H H7B 1.1694 0.7249 0.8455 0.048 Uiso calc R 1 . . H C8 0.8955(7) 0.7432(2) 0.7183(4) 0.0330(10) Uani d . 1 . . C H8 0.9982 0.7485 0.6498 0.040 Uiso calc R 1 . . H C9 0.7158(7) 0.8060(2) 0.7022(4) 0.0351(10) Uani d . 1 . . C H9 0.6218 0.8002 0.7747 0.042 Uiso calc R 1 . . H C10 0.8128(7) 0.8882(2) 0.7122(4) 0.0360(10) Uani d . 1 . . C C11 0.5602(9) 0.7932(3) 0.5797(5) 0.0507(13) Uani d . 1 . . C H11A 0.4386 0.8298 0.5790 0.061 Uiso calc R 1 . . H H11B 0.6436 0.8032 0.5052 0.061 Uiso calc R 1 . . H C12 0.4629(8) 0.7125(3) 0.5688(5) 0.0501(13) Uani d . 1 . . C H12A 0.3615 0.7046 0.6361 0.060 Uiso calc R 1 . . H H12B 0.3786 0.7069 0.4869 0.060 Uiso calc R 1 . . H C13 0.6458(7) 0.6528(3) 0.5802(4) 0.0367(10) Uani d . 1 . . C C14 0.7854(7) 0.6651(3) 0.7075(4) 0.0353(9) Uani d . 1 . . C H14 0.6784 0.6640 0.7743 0.042 Uiso calc R 1 . . H C15 0.9239(8) 0.5911(3) 0.7263(4) 0.0392(10) Uani d . 1 . . C H15A 1.0581 0.5933 0.6797 0.047 Uiso calc R 1 . . H H15B 0.9649 0.5819 0.8163 0.047 Uiso calc R 1 . . H C16 0.7642(7) 0.5302(3) 0.6715(4) 0.0368(10) Uani d . 1 . . C C17 0.5756(8) 0.5710(3) 0.5976(4) 0.0397(11) Uani d . 1 . . C C18 0.7890(9) 0.6528(3) 0.4628(4) 0.0525(13) Uani d . 1 . . C H18A 0.6977 0.6388 0.3875 0.079 Uiso calc R 1 . . H H18B 0.9084 0.6164 0.4763 0.079 Uiso calc R 1 . . H H18C 0.8500 0.7030 0.4517 0.079 Uiso calc R 1 . . H C19 0.9302(8) 0.9100(3) 0.5920(4) 0.0465(12) Uani d . 1 . . C H19A 1.0271 0.8691 0.5698 0.070 Uiso calc R 1 . . H H19B 1.0164 0.9558 0.6083 0.070 Uiso calc R 1 . . H H19C 0.8207 0.9190 0.5224 0.070 Uiso calc R 1 . . H C20 0.7660(8) 0.4545(3) 0.6765(4) 0.0434(11) Uani d . 1 . . C H20 0.6416 0.4312 0.6354 0.052 Uiso calc R 1 . . H C21 0.9304(7) 0.4011(3) 0.7358(4) 0.0394(11) Uani d . 1 . . C C22 1.1426(8) 0.4235(3) 0.7832(5) 0.0493(12) Uani d . 1 . . C H22 1.1849 0.4747 0.7778 0.059 Uiso calc R 1 . . H C23 1.2905(8) 0.3708(3) 0.8380(5) 0.0496(12) Uani d . 1 . . C H23 1.4298 0.3869 0.8719 0.060 Uiso calc R 1 . . H C24 1.2336(8) 0.2939(3) 0.8431(4) 0.0449(11) Uani d . 1 . . C C25 1.0228(9) 0.2704(3) 0.7919(4) 0.0499(13) Uani d . 1 . . C H25 0.9824 0.2190 0.7939 0.060 Uiso calc R 1 . . H C26 0.8769(9) 0.3237(3) 0.7392(4) 0.0456(12) Uani d . 1 . . C H26 0.7380 0.3077 0.7045 0.055 Uiso calc R 1 . . H C27 1.3894(9) 0.2387(3) 0.8989(5) 0.0571(13) Uani d . 1 . . C O17 0.3977(6) 0.5425(2) 0.5616(3) 0.0577(9) Uani d . 1 . . O O31 0.9180(6) 1.0977(2) 0.9305(4) 0.0648(11) Uani d D 1 . . O H31 0.802(6) 1.121(3) 0.929(5) 0.077 Uiso d D 1 . . H N28 1.5144(9) 0.1959(3) 0.9447(5) 0.0798(16) Uani d . 1 . . N 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 C1 0.032(3) 0.042(3) 0.053(3) 0.011(2) -0.003(2) 0.001(2) C2 0.044(3) 0.036(3) 0.060(3) 0.009(2) 0.002(2) -0.001(2) C3 0.056(3) 0.037(3) 0.049(3) 0.005(2) 0.002(2) -0.001(2) C4 0.038(3) 0.043(3) 0.060(3) -0.002(2) -0.007(2) -0.002(2) C5 0.032(2) 0.031(2) 0.040(2) 0.0017(18) -0.0019(18) 0.0002(18) C6 0.033(2) 0.039(3) 0.047(2) 0.000(2) -0.0077(19) -0.001(2) C7 0.037(3) 0.039(3) 0.043(2) 0.003(2) -0.0057(19) 0.002(2) C8 0.034(3) 0.028(2) 0.037(2) 0.0058(19) -0.0002(17) 0.0018(17) C9 0.029(2) 0.033(2) 0.042(2) 0.0037(19) -0.0010(18) 0.0014(18) C10 0.035(2) 0.031(2) 0.042(2) 0.0045(19) 0.0009(18) 0.0034(18) C11 0.045(3) 0.040(3) 0.064(3) 0.010(2) -0.014(2) 0.000(2) C12 0.040(3) 0.043(3) 0.065(3) 0.005(2) -0.016(2) -0.005(2) C13 0.037(2) 0.033(3) 0.039(2) -0.001(2) -0.0048(18) -0.0008(18) C14 0.035(2) 0.033(2) 0.038(2) 0.003(2) 0.0003(18) 0.0018(18) C15 0.041(3) 0.031(2) 0.046(2) 0.002(2) -0.0028(19) -0.0013(19) C16 0.036(3) 0.036(3) 0.039(2) -0.001(2) 0.0053(19) -0.0030(18) C17 0.041(3) 0.036(3) 0.042(2) 0.001(2) 0.000(2) -0.0025(19) C18 0.057(3) 0.052(3) 0.048(3) -0.004(3) 0.002(2) 0.000(2) C19 0.052(3) 0.041(3) 0.046(3) 0.002(2) 0.004(2) 0.004(2) C20 0.042(3) 0.041(3) 0.046(3) -0.005(2) -0.003(2) -0.005(2) C21 0.042(3) 0.036(3) 0.041(2) 0.003(2) 0.008(2) 0.0016(19) C22 0.050(3) 0.032(3) 0.066(3) -0.002(2) 0.004(2) -0.002(2) C23 0.042(3) 0.044(3) 0.062(3) 0.000(2) -0.002(2) -0.002(2) C24 0.050(3) 0.037(3) 0.048(3) 0.011(2) 0.009(2) 0.004(2) C25 0.063(4) 0.034(3) 0.053(3) 0.002(2) 0.007(2) 0.000(2) C26 0.052(3) 0.035(3) 0.049(3) 0.000(2) 0.001(2) -0.004(2) C27 0.056(4) 0.050(3) 0.066(3) 0.003(3) 0.010(3) -0.001(3) O17 0.046(2) 0.050(2) 0.074(2) -0.0096(18) -0.0136(17) -0.0042(18) O31 0.066(3) 0.035(2) 0.090(3) 0.0081(18) -0.018(2) -0.0153(19) N28 0.071(3) 0.055(3) 0.111(4) 0.018(3) -0.017(3) -0.001(3) 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 C1 C2 . 1.515(6) ? C1 C10 . 1.553(6) ? C1 H1A . 0.9700 ? C1 H1B . 0.9700 ? C2 C3 . 1.512(7) ? C2 H2A . 0.9700 ? C2 H2B . 0.9700 ? C3 O31 . 1.430(6) ? C3 C4 . 1.507(7) ? C3 H3 . 0.9800 ? C4 C5 . 1.509(6) ? C4 H4A . 0.9700 ? C4 H4B . 0.9700 ? C5 C6 . 1.318(6) ? C5 C10 . 1.526(6) ? C6 C7 . 1.495(6) ? C6 H6 . 0.9300 ? C7 C8 . 1.538(6) ? C7 H7A . 0.9700 ? C7 H7B . 0.9700 ? C8 C14 . 1.516(6) ? C8 C9 . 1.540(5) ? C8 H8 . 0.9800 ? C9 C10 . 1.549(6) ? C9 C11 . 1.550(6) ? C9 H9 . 0.9800 ? C10 C19 . 1.530(6) ? C11 C12 . 1.525(7) ? C11 H11A . 0.9700 ? C11 H11B . 0.9700 ? C12 C13 . 1.513(6) ? C12 H12A . 0.9700 ? C12 H12B . 0.9700 ? C13 C17 . 1.501(7) ? C13 C14 . 1.540(5) ? C13 C18 . 1.545(6) ? C14 C15 . 1.540(6) ? C14 H14 . 0.9800 ? C15 C16 . 1.518(6) ? C15 H15A . 0.9700 ? C15 H15B . 0.9700 ? C16 C20 . 1.322(6) ? C16 C17 . 1.506(6) ? C17 O17 . 1.216(5) ? C18 H18A . 0.9600 ? C18 H18B . 0.9600 ? C18 H18C . 0.9600 ? C19 H19A . 0.9600 ? C19 H19B . 0.9600 ? C19 H19C . 0.9600 ? C20 C21 . 1.465(6) ? C20 H20 . 0.9300 ? C21 C26 . 1.388(7) ? C21 C22 . 1.392(7) ? C22 C23 . 1.377(7) ? C22 H22 . 0.9300 ? C23 C24 . 1.385(7) ? C23 H23 . 0.9300 ? C24 C25 . 1.403(7) ? C24 C27 . 1.439(7) ? C25 C26 . 1.369(7) ? C25 H25 . 0.9300 ? C26 H26 . 0.9300 ? C27 N28 . 1.141(7) ? O31 H31 . 0.81(2) ?