#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200205.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_2200205 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o189 _journal_page_last o191 _publ_section_title ; 5\a-Androst-3-en-17-one ; loop_ _publ_author_name 'Paix\~ao, J. A.' 'Andrade, L. C. R.' 'de Almeida, M. J.' 'Tavares da Silva, E. J.' 'Fernandes Roleira, F. M.' "S\'a e Melo, M. L." 'Campos Neves, A. S.' _chemical_formula_moiety 'C19 H28 O' _chemical_formula_sum 'C19 H28 O' _chemical_formula_weight 272.41 _chemical_melting_point 399 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 6.451(3) _cell_length_b 9.2109(9) _cell_length_c 26.558(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1578.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.147 _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 C10 .6580(3) .2096(2) .14778(8) .0427(5) Uani d . 1 . . C C9 .6231(3) .3395(2) .11206(7) .0385(5) Uani d . 1 . . C H9 .7608 .3811 .1060 .046 Uiso calc R 1 . . H C8 .4948(3) .4618(2) .13743(7) .0393(5) Uani d . 1 . . C H8 .3571 .4232 .1454 .047 Uiso calc R 1 . . H C14 .4689(3) .5861(2) .10079(8) .0409(5) Uani d . 1 . . C H14 .6093 .6185 .0924 .049 Uiso calc R 1 . . H O17 .3318(3) .7081(2) -.01963(7) .0666(5) Uani d . 1 . . O C11 .5378(4) .2990(3) .05997(8) .0529(6) Uani d . 1 . . C H11A .6332 .2321 .0439 .063 Uiso calc R 1 . . H H11B .4065 .2491 .0642 .063 Uiso calc R 1 . . H C12 .5052(4) .4294(3) .02541(8) .0529(6) Uani d . 1 . . C H12A .6381 .4728 .0173 .063 Uiso calc R 1 . . H H12B .4411 .3978 -.0058 .063 Uiso calc R 1 . . H C13 .3683(3) .5408(2) .05079(9) .0425(5) Uani d . 1 . . C C1 .8088(4) .0984(3) .12457(10) .0603(7) Uani d . 1 . . C H1A .7487 .0600 .0938 .072 Uiso calc R 1 . . H H1B .9370 .1472 .1157 .072 Uiso calc R 1 . . H C7 .5983(4) .5102(3) .18674(8) .0545(6) Uani d . 1 . . C H7A .7290 .5573 .1791 .065 Uiso calc R 1 . . H H7B .5101 .5805 .2035 .065 Uiso calc R 1 . . H C5 .7657(4) .2681(3) .19566(9) .0517(6) Uani d . 1 . . C H5 .8918 .3172 .1841 .062 Uiso calc R 1 . . H C6 .6376(4) .3829(3) .22207(9) .0593(7) Uani d . 1 . . C H6A .7104 .4166 .2518 .071 Uiso calc R 1 . . H H6B .5064 .3415 .2327 .071 Uiso calc R 1 . . H C15 .3490(4) .7228(2) .11589(9) .0545(6) Uani d . 1 . . C H15A .4267 .7807 .1399 .065 Uiso calc R 1 . . H H15B .2151 .6985 .1302 .065 Uiso calc R 1 . . H C17 .3420(4) .6876(3) .02537(9) .0510(6) Uani d . 1 . . C C16 .3250(4) .8025(3) .06524(10) .0602(7) Uani d . 1 . . C H16A .1914 .8506 .0634 .072 Uiso calc R 1 . . H H16B .4333 .8746 .0612 .072 Uiso calc R 1 . . H C19 .4529(4) .1326(3) .16007(10) .0581(7) Uani d . 1 . . C H19A .4771 .0587 .1849 .087 Uiso calc R 1 . . H H19B .3982 .0890 .1300 .087 Uiso calc R 1 . . H H19C .3553 .2019 .1730 .087 Uiso calc R 1 . . H C2 .8573(5) -.0278(3) .16035(12) .0771(9) Uani d . 1 . . C H2A .7473 -.0993 .1579 .093 Uiso calc R 1 . . H H2B .9850 -.0739 .1496 .093 Uiso calc R 1 . . H C4 .8364(4) .1486(3) .22969(10) .0643(7) Uani d . 1 . . C H4 .8508 .1685 .2638 .077 Uiso calc R 1 . . H C3 .8790(5) .0169(3) .21371(13) .0763(9) Uani d . 1 . . C H3 .9249 -.0515 .2370 .092 Uiso calc R 1 . . H C18 .1442(4) .4843(3) .05704(10) .0573(6) Uani d . 1 . . C H18A .1442 .4015 .0789 .086 Uiso calc R 1 . . H H18B .0900 .4571 .0247 .086 Uiso calc R 1 . . H H18C .0593 .5594 .0713 .086 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 C10 .0427(11) .0411(10) .0445(11) .0074(11) .0047(10) .0025(10) C9 .0371(10) .0419(10) .0366(11) -.0005(9) .0036(8) -.0015(9) C8 .0393(11) .0419(11) .0368(10) .0019(10) .0022(9) -.0021(9) C14 .0398(10) .0392(11) .0438(11) -.0015(9) -.0001(9) -.0023(9) O17 .0621(11) .0817(12) .0559(10) -.0006(12) -.0048(9) .0239(10) C11 .0679(15) .0473(12) .0434(12) .0098(12) -.0031(11) -.0102(11) C12 .0597(14) .0639(15) .0350(11) .0082(13) -.0017(11) -.0041(11) C13 .0380(10) .0476(12) .0419(11) -.0019(10) -.0023(9) .0027(10) C1 .0600(15) .0533(14) .0675(17) .0163(13) .0070(13) -.0002(13) C7 .0661(15) .0548(13) .0428(12) .0099(13) -.0057(11) -.0125(11) C5 .0470(12) .0619(15) .0461(13) .0080(12) -.0024(10) .0029(12) C6 .0651(15) .0713(16) .0414(12) .0161(15) -.0062(11) -.0055(12) C15 .0635(14) .0432(11) .0567(14) .0080(13) -.0057(13) -.0031(11) C17 .0383(11) .0587(14) .0560(14) -.0028(12) -.0028(10) .0145(12) C16 .0617(15) .0475(12) .0713(17) .0028(13) -.0037(13) .0102(12) C19 .0553(14) .0516(13) .0675(16) -.0047(12) .0032(12) .0098(13) C2 .0759(18) .0558(16) .100(2) .0239(16) .0069(18) .0109(16) C4 .0510(14) .0833(19) .0585(15) .0116(15) -.0061(12) .0173(15) C3 .0649(18) .0768(19) .087(2) .0214(17) -.0020(16) .0279(18) C18 .0432(12) .0585(14) .0703(16) -.0097(12) -.0073(12) .0062(13) 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 C10 C19 . 1.536(3) ? C10 C1 . 1.542(3) ? C10 C9 . 1.544(3) ? C10 C5 . 1.546(3) ? C9 C11 . 1.535(3) ? C9 C8 . 1.552(3) ? C8 C14 . 1.511(3) ? C8 C7 . 1.536(3) ? C14 C15 . 1.531(3) ? C14 C13 . 1.536(3) ? O17 C17 . 1.212(3) yes C11 C12 . 1.526(3) ? C12 C13 . 1.512(3) ? C13 C17 . 1.520(3) ? C13 C18 . 1.545(3) ? C1 C2 . 1.533(4) ? C7 C6 . 1.523(3) ? C5 C4 . 1.496(3) yes C5 C6 . 1.514(3) ? C15 C16 . 1.540(3) ? C17 C16 . 1.501(4) ? C2 C3 . 1.482(4) yes C4 C3 . 1.315(4) yes