#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014723.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_2014723 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first o131 _journal_page_last o133 _publ_section_title ; 17-Oxo-5\a-androstane-3\a,4\b-diyl diacetate and 17-oxo-5\b-androstane-3\a,4\b-diyl diacetate ; loop_ _publ_author_name 'Andrade, L.C.R.' 'Paix\~ao, J.A.' 'de Almeida, M.J.M.' 'Fernandes Roleira, F.M.' 'Tavares da Silva, E.J.' _chemical_formula_moiety 'C23 H34 O5' _chemical_formula_sum 'C23 H34 O5' _chemical_formula_iupac 'C23 H34 O5' _chemical_formula_weight 390.50 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' 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 6.742(7) _cell_length_b 12.174(4) _cell_length_c 25.893(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2125(2) _cell_formula_units_Z 4 _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 O3 0.3026(4) 0.4847(2) 0.95223(9) 0.0557(6) Uani d . 1 . . O O4 -0.1361(3) 0.63468(19) 0.91701(10) 0.0555(6) Uani d . 1 . . O O17 0.5712(5) 0.4909(2) 0.60155(13) 0.0941(11) Uani d . 1 . . O O20 0.2409(5) 0.3618(3) 1.01471(11) 0.0841(10) Uani d . 1 . . O O22 -0.0785(5) 0.8036(2) 0.94799(13) 0.0818(9) Uani d . 1 . . O C1 0.1129(6) 0.4077(3) 0.85417(13) 0.0529(9) Uani d . 1 . . C H1A 0.0577 0.3487 0.8335 0.064 Uiso calc R 1 . . H H1B 0.2539 0.3942 0.8578 0.064 Uiso calc R 1 . . H C2 0.0173(6) 0.4050(3) 0.90745(14) 0.0564(10) Uani d . 1 . . C H2A -0.1254 0.4114 0.9037 0.068 Uiso calc R 1 . . H H2B 0.0455 0.3349 0.9236 0.068 Uiso calc R 1 . . H C3 0.0913(5) 0.4964(3) 0.94194(14) 0.0527(9) Uani d . 1 . . C H3 0.0174 0.4962 0.9745 0.063 Uiso calc R 1 . . H C4 0.0749(5) 0.6084(3) 0.91636(14) 0.0502(9) Uani d . 1 . . C H4 0.1466 0.6626 0.9372 0.060 Uiso calc R 1 . . H C5 0.1574(5) 0.6096(2) 0.86162(12) 0.0452(8) Uani d . 1 . . C H5 0.2995 0.5953 0.8658 0.054 Uiso calc R 1 . . H C6 0.1475(6) 0.7228(2) 0.83641(13) 0.0495(9) Uani d . 1 . . C H6A 0.0109 0.7405 0.8282 0.059 Uiso calc R 1 . . H H6B 0.1969 0.7779 0.8602 0.059 Uiso calc R 1 . . H C7 0.2719(6) 0.7238(2) 0.78729(13) 0.0513(9) Uani d . 1 . . C H7A 0.2546 0.7940 0.7701 0.062 Uiso calc R 1 . . H H7B 0.4107 0.7170 0.7966 0.062 Uiso calc R 1 . . H C8 0.2188(5) 0.6325(2) 0.74979(12) 0.0429(8) Uani d . 1 . . C H8 0.0857 0.6465 0.7361 0.051 Uiso calc R 1 . . H C9 0.2194(5) 0.5195(2) 0.77653(12) 0.0434(8) Uani d . 1 . . C H9 0.3549 0.5089 0.7893 0.052 Uiso calc R 1 . . H C10 0.0834(5) 0.5167(3) 0.82541(13) 0.0434(8) Uani d . 1 . . C C11 0.1820(6) 0.4252(3) 0.73848(13) 0.0549(10) Uani d . 1 . . C H11A 0.0469 0.4301 0.7258 0.066 Uiso calc R 1 . . H H11B 0.1956 0.3558 0.7565 0.066 Uiso calc R 1 . . H C12 0.3257(6) 0.4268(3) 0.69220(14) 0.0562(10) Uani d . 1 . . C H12A 0.4596 0.4124 0.7041 0.067 Uiso calc R 1 . . H H12B 0.2894 0.3695 0.6680 0.067 Uiso calc R 1 . . H C13 0.3187(5) 0.5370(3) 0.66553(13) 0.0490(8) Uani d . 1 . . C C14 0.3651(5) 0.6281(2) 0.70455(13) 0.0464(8) Uani d . 1 . . C H14 0.4933 0.6083 0.7198 0.056 Uiso calc R 1 . . H C15 0.4054(6) 0.7289(3) 0.67123(15) 0.0594(10) Uani d . 1 . . C H15A 0.4829 0.7830 0.6899 0.071 Uiso calc R 1 . . H H15B 0.2828 0.7624 0.6596 0.071 Uiso calc R 1 . . H C16 0.5235(6) 0.6808(3) 0.62555(16) 0.0663(11) Uani d . 1 . . C H16A 0.4796 0.7128 0.5932 0.080 Uiso calc R 1 . . H H16B 0.6642 0.6950 0.6297 0.080 Uiso calc R 1 . . H C17 0.4818(6) 0.5582(3) 0.62657(17) 0.0618(11) Uani d . 1 . . C C18 0.1199(6) 0.5530(3) 0.63688(15) 0.0632(11) Uani d . 1 . . C H18A 0.1224 0.6214 0.6184 0.076 Uiso calc R 1 . . H H18B 0.0133 0.5540 0.6614 0.076 Uiso calc R 1 . . H H18C 0.1004 0.4937 0.6130 0.076 Uiso calc R 1 . . H C19 -0.1371(5) 0.5297(3) 0.80993(14) 0.0564(10) Uani d . 1 . . C H19A -0.1751 0.4699 0.7878 0.068 Uiso calc R 1 . . H H19B -0.1548 0.5979 0.7920 0.068 Uiso calc R 1 . . H H19C -0.2182 0.5292 0.8404 0.068 Uiso calc R 1 . . H C20 0.3551(6) 0.4167(3) 0.99094(14) 0.0576(10) Uani d . 1 . . C C21 0.5746(6) 0.4199(4) 0.99988(17) 0.0746(13) Uani d . 1 . . C H21A 0.6019 0.4586 1.0314 0.090 Uiso calc R 1 . . H H21B 0.6379 0.4570 0.9716 0.090 Uiso calc R 1 . . H H21C 0.6247 0.3463 1.0023 0.090 Uiso calc R 1 . . H C22 -0.1933(6) 0.7342(3) 0.93472(14) 0.0562(10) Uani d . 1 . . C C23 -0.4110(6) 0.7443(3) 0.93425(17) 0.0694(12) Uani d . 1 . . C H23A -0.4476 0.8188 0.9418 0.083 Uiso calc R 1 . . H H23B -0.4667 0.6964 0.9599 0.083 Uiso calc R 1 . . H H23C -0.4606 0.7243 0.9008 0.083 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 O3 0.0490(14) 0.0636(15) 0.0544(14) -0.0013(13) 0.0008(12) 0.0122(13) O4 0.0437(14) 0.0567(14) 0.0660(15) 0.0011(12) 0.0019(13) -0.0121(13) O17 0.093(2) 0.0694(18) 0.119(3) -0.0044(19) 0.049(2) -0.0211(19) O20 0.090(2) 0.096(2) 0.0665(18) -0.0169(19) 0.0015(18) 0.0296(17) O22 0.079(2) 0.0588(16) 0.107(2) 0.0063(17) -0.020(2) -0.0233(17) C1 0.056(2) 0.0397(17) 0.063(2) -0.0078(18) -0.0006(19) 0.0020(16) C2 0.060(2) 0.0452(18) 0.064(2) -0.0079(18) 0.006(2) 0.0056(17) C3 0.049(2) 0.058(2) 0.051(2) -0.0039(18) 0.0015(17) 0.0038(17) C4 0.044(2) 0.0499(19) 0.056(2) -0.0016(16) -0.0038(18) -0.0048(17) C5 0.041(2) 0.0394(17) 0.0548(19) -0.0006(15) -0.0039(17) -0.0026(14) C6 0.052(2) 0.0388(16) 0.058(2) -0.0011(16) -0.0033(18) -0.0042(16) C7 0.054(2) 0.0330(16) 0.067(2) -0.0024(17) -0.002(2) 0.0020(16) C8 0.0410(18) 0.0370(16) 0.0507(18) -0.0011(16) -0.0065(17) 0.0023(15) C9 0.0438(17) 0.0335(15) 0.0530(19) 0.0006(15) -0.0070(16) -0.0006(15) C10 0.0423(18) 0.0373(16) 0.0507(19) -0.0037(16) -0.0037(17) -0.0011(15) C11 0.067(3) 0.0377(17) 0.060(2) -0.0085(19) 0.001(2) -0.0006(16) C12 0.064(3) 0.0379(18) 0.067(2) -0.0005(19) 0.003(2) -0.0095(17) C13 0.047(2) 0.0444(18) 0.056(2) -0.0027(16) 0.0024(18) -0.0037(16) C14 0.0391(19) 0.0367(16) 0.063(2) 0.0005(16) -0.0019(17) 0.0014(16) C15 0.061(2) 0.0462(19) 0.071(3) -0.0030(19) 0.004(2) 0.0021(18) C16 0.066(3) 0.055(2) 0.078(3) -0.008(2) 0.016(2) 0.001(2) C17 0.057(2) 0.056(2) 0.072(3) -0.001(2) 0.008(2) -0.008(2) C18 0.061(2) 0.072(3) 0.057(2) -0.008(2) -0.006(2) -0.005(2) C19 0.047(2) 0.056(2) 0.066(2) -0.0066(19) -0.0040(18) -0.0080(18) C20 0.068(3) 0.061(2) 0.044(2) 0.001(2) 0.002(2) 0.0078(18) C21 0.061(3) 0.094(3) 0.069(3) 0.011(3) -0.002(2) 0.018(3) C22 0.067(3) 0.054(2) 0.047(2) 0.005(2) -0.002(2) -0.0026(18) C23 0.061(3) 0.075(3) 0.073(3) 0.015(2) 0.011(2) 0.007(2) 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 C20 . 1.347(4) yes O3 C3 . 1.456(4) ? O4 C22 . 1.352(4) yes O4 C4 . 1.458(4) ? O17 C17 . 1.206(4) ? O20 C20 . 1.191(5) yes O22 C22 . 1.196(4) ? C1 C2 . 1.523(5) ? C1 C10 . 1.534(4) ? C1 H1A . 0.9700 ? C1 H1B . 0.9700 ? C2 C3 . 1.511(5) yes C2 H2A . 0.9700 ? C2 H2B . 0.9700 ? C3 C4 . 1.520(5) ? C3 H3 . 0.9800 ? C4 C5 . 1.523(5) ? C4 H4 . 0.9800 ? C5 C6 . 1.526(4) ? C5 C10 . 1.552(4) ? C5 H5 . 0.9800 ? C6 C7 . 1.523(5) ? C6 H6A . 0.9700 ? C6 H6B . 0.9700 ? C7 C8 . 1.519(4) ? C7 H7A . 0.9700 ? C7 H7B . 0.9700 ? C8 C14 . 1.532(5) ? C8 C9 . 1.541(4) ? C8 H8 . 0.9800 ? C9 C11 . 1.533(4) ? C9 C10 . 1.563(5) ? C9 H9 . 0.9800 ? C10 C19 . 1.548(5) ? C11 C12 . 1.541(5) ? C11 H11A . 0.9700 ? C11 H11B . 0.9700 ? C12 C13 . 1.509(5) ? C12 H12A . 0.9700 ? C12 H12B . 0.9700 ? C13 C17 . 1.515(5) ? C13 C14 . 1.532(4) ? C13 C18 . 1.544(5) ? C14 C15 . 1.524(5) ? C14 H14 . 0.9800 ? C15 C16 . 1.541(5) ? C15 H15A . 0.9700 ? C15 H15B . 0.9700 ? C16 C17 . 1.519(5) ? C16 H16A . 0.9700 ? C16 H16B . 0.9700 ? 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 . 1.499(6) ? C21 H21A . 0.9600 ? C21 H21B . 0.9600 ? C21 H21C . 0.9600 ? C22 C23 . 1.473(6) ? C23 H23A . 0.9600 ? C23 H23B . 0.9600 ? C23 H23C . 0.9600 ?