#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/22/2012232.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_2012232 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1062 _journal_page_last 1063 _publ_section_title ; 17-Oxo-16-(2-pyridylmethylene)androst-5-en-3\b-ol monohydrate ; _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 'Vasuki, G.' 'Parthasarathi, V.' 'Ramamurthi, K.' 'Jindal, D. P.' 'Dubey, S.' _chemical_formula_moiety 'C25 H31 N O2, H2 O' _chemical_formula_sum 'C25 H33 N O3' _chemical_formula_iupac 'C25 H31 N O2, H2 O' _chemical_formula_weight 395.52 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 6.5376(3) _cell_length_b 11.8766(10) _cell_length_c 13.5312(15) _cell_angle_alpha 90.00 _cell_angle_beta 91.197(12) _cell_angle_gamma 90.00 _cell_volume 1050.39(15) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.251 _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 O3 -.2397(4) .7248(3) -.28994(15) .0603(7) Uani d . 1 . . O H3 -.1564 .7538 -.3265 .090 Uiso calc R 1 . . H O17 .3275(3) .6155(2) .46889(15) .0523(6) Uani d . 1 . . O N26 .9804(4) .8130(2) .54939(17) .0432(6) Uani d . 1 . . N C1 -.1706(4) .6331(3) -.02775(19) .0351(6) Uani d . 1 . . C H1A -.2176 .5653 .0047 .042 Uiso calc R 1 . . H H1B -.2349 .6968 .0040 .042 Uiso calc R 1 . . H C2 -.2407(4) .6297(3) -.1358(2) .0411(7) Uani d . 1 . . C H2A -.1876 .5624 -.1668 .049 Uiso calc R 1 . . H H2B -.3889 .6265 -.1397 .049 Uiso calc R 1 . . H C3 -.1671(4) .7322(3) -.19021(19) .0387(6) Uani d . 1 . . C H3A -.2273 .7991 -.1600 .046 Uiso calc R 1 . . H C4 .0656(4) .7417(3) -.18152(19) .0380(6) Uani d . 1 . . C H4A .1272 .6805 -.2178 .046 Uiso calc R 1 . . H H4B .1086 .8119 -.2113 .046 Uiso calc R 1 . . H C5 .1415(4) .7380(2) -.07507(18) .0299(5) Uani d . 1 . . C C6 .2728(4) .8155(2) -.04007(19) .0331(6) Uani d . 1 . . C H6 .3135 .8718 -.0832 .040 Uiso calc R 1 . . H C7 .3592(4) .8183(2) .06345(19) .0349(6) Uani d . 1 . . C H7A .2949 .8790 .0993 .042 Uiso calc R 1 . . H H7B .5045 .8342 .0612 .042 Uiso calc R 1 . . H C8 .3279(4) .7087(2) .11905(18) .0276(5) Uani d . 1 . . C H8 .4249 .6524 .0953 .033 Uiso calc R 1 . . H C9 .1071(4) .6658(2) .09947(18) .0279(5) Uani d . 1 . . C H9 .0165 .7280 .1173 .033 Uiso calc R 1 . . H C10 .0638(4) .6425(2) -.01221(18) .0286(5) Uani d . 1 . . C C11 .0480(4) .5661(3) .16598(19) .0357(6) Uani d . 1 . . C H11A -.0978 .5526 .1580 .043 Uiso calc R 1 . . H H11B .1184 .4992 .1434 .043 Uiso calc R 1 . . H C12 .0980(4) .5828(3) .27624(19) .0367(6) Uani d . 1 . . C H12A .0116 .6413 .3028 .044 Uiso calc R 1 . . H H12B .0723 .5136 .3120 .044 Uiso calc R 1 . . H C13 .3226(4) .6160(2) .28874(18) .0309(6) Uani d . 1 . . C C14 .3600(4) .7239(2) .23019(18) .0289(5) Uani d . 1 . . C H14 .2547 .7772 .2508 .035 Uiso calc R 1 . . H C15 .5654(4) .7707(3) .27197(18) .0346(6) Uani d . 1 . . C H15A .6808 .7380 .2384 .042 Uiso calc R 1 . . H H15B .5712 .8521 .2660 .042 Uiso calc R 1 . . H C16 .5625(4) .7348(3) .37945(19) .0354(6) Uani d . 1 . . C C17 .3912(4) .6510(3) .39193(19) .0363(6) Uani d . 1 . . C C18 .4657(4) .5173(3) .2622(2) .0411(7) Uani d . 1 . . C H18A .6052 .5385 .2758 .062 Uiso calc R 1 . . H H18B .4489 .4996 .1933 .062 Uiso calc R 1 . . H H18C .4320 .4525 .3010 .062 Uiso calc R 1 . . H C19 .1667(5) .5319(3) -.0459(2) .0409(7) Uani d . 1 . . C H19A .1563 .5259 -.1166 .061 Uiso calc R 1 . . H H19B .0994 .4688 -.0164 .061 Uiso calc R 1 . . H H19C .3083 .5323 -.0256 .061 Uiso calc R 1 . . H C20 .6861(4) .7582(3) .4573(2) .0370(6) Uani d . 1 . . C H20 .6468 .7262 .5167 .044 Uiso calc R 1 . . H C21 .8725(4) .8259(3) .46345(19) .0361(6) Uani d . 1 . . C C22 .9409(5) .8958(3) .3895(2) .0481(8) Uani d . 1 . . C H22 .8645 .9042 .3312 .058 Uiso calc R 1 . . H C23 1.1231(5) .9531(3) .4025(3) .0550(9) Uani d . 1 . . C H23 1.1685 1.0024 .3543 .066 Uiso calc R 1 . . H C24 1.2368(5) .9358(3) .4881(3) .0520(8) Uani d . 1 . . C H24 1.3632 .9704 .4977 .062 Uiso calc R 1 . . H C25 1.1584(5) .8666(3) .5585(2) .0514(9) Uani d . 1 . . C H25 1.2345 .8562 .6166 .062 Uiso calc R 1 . . H O27 -.5891(4) .5797(3) -.32162(17) .0683(8) Uani d D 1 . . O H27A -.5206 .6560 -.3215 .097 Uiso d D 1 . . H H27B -.6254 .5933 -.3937 .097 Uiso d 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 O3 .0610(14) .0865(18) .0325(11) -.0300(14) -.0179(9) .0169(12) O17 .0450(12) .0773(17) .0343(11) -.0175(11) -.0037(8) .0114(11) N26 .0373(12) .0582(16) .0338(11) -.0091(12) -.0068(9) -.0016(12) C1 .0306(13) .0449(16) .0295(13) -.0093(11) -.0031(10) .0048(12) C2 .0380(15) .0509(17) .0339(14) -.0121(13) -.0075(11) .0051(13) C3 .0421(15) .0436(15) .0301(13) -.0036(13) -.0094(11) .0033(12) C4 .0423(14) .0438(15) .0277(12) -.0097(13) -.0014(10) .0040(12) C5 .0288(11) .0312(13) .0296(12) .0009(10) .0003(9) .0006(11) C6 .0360(13) .0306(13) .0327(13) -.0028(11) -.0012(10) .0054(11) C7 .0347(13) .0334(13) .0365(13) -.0046(11) -.0048(10) .0032(12) C8 .0224(11) .0298(12) .0307(12) -.0007(10) -.0013(9) .0007(10) C9 .0262(12) .0303(13) .0270(12) -.0017(10) -.0023(9) .0005(10) C10 .0278(13) .0311(13) .0268(12) -.0006(10) -.0011(9) -.0011(10) C11 .0309(13) .0430(16) .0330(13) -.0092(11) -.0037(10) .0058(12) C12 .0303(13) .0495(16) .0303(12) -.0083(12) -.0024(10) .0077(12) C13 .0251(13) .0373(15) .0301(12) -.0008(10) -.0018(9) .0040(11) C14 .0238(11) .0316(13) .0311(12) .0000(10) -.0029(9) -.0004(11) C15 .0293(13) .0413(14) .0329(13) -.0065(11) -.0084(10) .0037(11) C16 .0294(12) .0426(15) .0339(13) -.0015(12) -.0048(10) .0015(12) C17 .0298(13) .0454(16) .0333(14) -.0004(12) -.0048(10) .0041(12) C18 .0385(15) .0373(15) .0474(16) .0039(12) -.0041(12) .0063(12) C19 .0481(16) .0347(15) .0400(15) .0058(13) .0011(12) -.0051(12) C20 .0324(13) .0474(16) .0311(12) -.0031(12) -.0034(10) .0003(12) C21 .0331(13) .0438(15) .0312(13) -.0005(12) -.0058(10) -.0053(12) C22 .0483(17) .0561(19) .0393(15) -.0109(15) -.0101(13) .0037(14) C23 .056(2) .056(2) .0530(18) -.0196(17) -.0007(15) .0053(16) C24 .0416(17) .063(2) .0511(18) -.0140(15) -.0045(14) -.0101(16) C25 .0421(16) .071(2) .0408(16) -.0119(16) -.0121(12) -.0073(17) O27 .0637(16) .095(2) .0463(13) -.0181(16) -.0069(11) .0013(14) 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 O3 C3 . 1.424(3) ? O3 H3 . .82 ? O17 C17 . 1.206(3) yes N26 C25 . 1.330(4) ? N26 C21 . 1.356(3) ? C1 C2 . 1.523(3) yes C1 C10 . 1.546(3) ? C1 H1A . .97 ? C1 H1B . .97 ? C2 C3 . 1.507(4) ? C2 H2A . .97 ? C2 H2B . .97 ? C3 C4 . 1.528(4) ? C3 H3A . .98 ? C4 C5 . 1.514(3) ? C4 H4A . .97 ? C4 H4B . .97 ? C5 C6 . 1.338(4) ? C5 C10 . 1.512(4) ? C6 C7 . 1.500(3) ? C6 H6 . .93 ? C7 C8 . 1.519(4) ? C7 H7A . .97 ? C7 H7B . .97 ? C8 C14 . 1.525(3) ? C8 C9 . 1.549(3) ? C8 H8 . .98 ? C9 C11 . 1.542(4) ? C9 C10 . 1.556(3) ? C9 H9 . .98 ? C10 C19 . 1.549(4) yes C11 C12 . 1.534(3) ? C11 H11A . .97 ? C11 H11B . .97 ? C12 C13 . 1.526(3) ? C12 H12A . .97 ? C12 H12B . .97 ? C13 C17 . 1.516(3) ? C13 C14 . 1.529(4) ? C13 C18 . 1.547(4) yes C14 C15 . 1.550(3) ? C14 H14 . .98 ? C15 C16 . 1.516(4) ? C15 H15A . .97 ? C15 H15B . .97 ? C16 C20 . 1.343(4) ? C16 C17 . 1.510(4) ? C18 H18A . .96 ? C18 H18B . .96 ? C18 H18C . .96 ? C19 H19A . .96 ? C19 H19B . .96 ? C19 H19C . .96 ? C20 C21 . 1.461(4) ? C20 H20 . .93 ? C21 C22 . 1.382(4) ? C22 C23 . 1.379(5) ? C22 H22 . .93 ? C23 C24 . 1.379(5) ? C23 H23 . .93 ? C24 C25 . 1.366(5) ? C24 H24 . .93 ? C25 H25 . .93 ? O27 H27A . 1.01 ? O27 H27B . 1.01 ? _cod_database_code 2012232