#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200461.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_2200461 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o571 _journal_page_last o573 _publ_section_title ; 16\a-Hydroxy-20-oxopregn-5-en-3\b-yl acetate ; _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 'Andrade, L. C. R.' 'Paix\~ao, J. A.' 'de Almeida, M. J. M.' 'Martins, R. M. L. M.' 'Soares, H. I. M.' 'Moreno, M. J. S. M.' "S\'a e Melo, M. L." 'Campos Neves, A. S.' _chemical_formula_moiety 'C23 H34 O4' _chemical_formula_sum 'C23 H34 O4' _chemical_formula_iupac 'C23 H34 O4' _chemical_formula_weight 374.50 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.110(9) _cell_length_b 6.084(3) _cell_length_c 15.024(11) _cell_angle_alpha 90.00 _cell_angle_beta 109.54(11) _cell_angle_gamma 90.00 _cell_volume 1043.1(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.192 _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 C9 .72726(18) .9296(5) .52983(16) .0370(6) Uani d . 1 . . C H9 .7127 1.0880 .5216 .044 Uiso calc R 1 . . H C8 .86126(19) .9042(5) .57368(17) .0387(6) Uani d . 1 . . C H8 .8817 .7479 .5768 .046 Uiso calc R 1 . . H C14 .90414(19) 1.0010(5) .67236(17) .0382(6) Uani d . 1 . . C H14 .8843 1.1576 .6643 .046 Uiso calc R 1 . . H O3 .52302(16) .9422(4) .12741(13) .0620(6) Uani d . 1 . . O C10 .6767(2) .8284(5) .42967(19) .0397(6) Uani d . 1 . . C C7 .9178(2) 1.0229(6) .51097(18) .0456(7) Uani d . 1 . . C H7A .9209 1.1788 .5251 .055 Uiso calc R 1 . . H H7B .9977 .9711 .5261 .055 Uiso calc R 1 . . H C11 .6640(2) .8537(5) .59778(19) .0501(7) Uani d . 1 . . C H11A .5815 .8896 .5705 .060 Uiso calc R 1 . . H H11B .6706 .6951 .6043 .060 Uiso calc R 1 . . H C6 .8552(2) .9913(5) .40766(19) .0476(7) Uani d . 1 . . C H6 .895(2) 1.043(6) .361(2) .057 Uiso d . 1 . . H O16 1.09727(19) 1.2494(5) .86089(16) .0672(7) Uani d . 1 . . O H16 1.095(3) 1.274(8) .914(3) .081 Uiso d . 1 . . H C19 .6800(3) .5757(5) .4322(2) .0578(8) Uani d . 1 . . C H19A .6293 .5227 .4648 .069 Uiso calc R 1 . . H H19B .7586 .5272 .4646 .069 Uiso calc R 1 . . H H19C .6540 .5197 .3688 .069 Uiso calc R 1 . . H C4 .6937(2) .8813(6) .26356(19) .0543(8) Uani d . 1 . . C H4A .6897 .7264 .2475 .065 Uiso calc R 1 . . H H4B .7421 .9538 .2324 .065 Uiso calc R 1 . . H C13 .8437(2) .9133(5) .74062(19) .0403(6) Uani d . 1 . . C C5 .7490(2) .9080(5) .36968(18) .0424(6) Uani d . 1 . . C C2 .4964(2) .8724(6) .27778(19) .0545(8) Uani d . 1 . . C H2A .4907 .7160 .2643 .065 Uiso calc R 1 . . H H2B .4181 .9341 .2545 .065 Uiso calc R 1 . . H C12 .7124(2) .9575(6) .69538(18) .0480(7) Uani d . 1 . . C H12A .6713 .8982 .7355 .058 Uiso calc R 1 . . H H12B .6989 1.1148 .6902 .058 Uiso calc R 1 . . H C1 .5491(2) .9090(6) .38414(18) .0478(7) Uani d . 1 . . C H1A .5005 .8343 .4145 .057 Uiso calc R 1 . . H H1B .5464 1.0649 .3967 .057 Uiso calc R 1 . . H C3 .5714(2) .9792(6) .22882(18) .0525(7) Uani d . 1 . . C H3 .5759 1.1375 .2416 .063 Uiso calc R 1 . . H C20 .8878(2) .9925(6) .91855(18) .0491(7) Uani d . 1 . . C C15 1.0340(2) .9922(6) .73175(18) .0515(7) Uani d . 1 . . C H15A 1.0782 1.0991 .7095 .062 Uiso calc R 1 . . H H15B 1.0659 .8471 .7291 .062 Uiso calc R 1 . . H O20 .9438(2) .8490(5) .96974(16) .0725(7) Uani d . 1 . . O C17 .9090(2) 1.0545(5) .82861(18) .0423(6) Uani d . 1 . . C H17 .8821 1.2063 .8140 .051 Uiso calc R 1 . . H C18 .8649(3) .6684(5) .7625(2) .0572(8) Uani d . 1 . . C H18A .8411 .5864 .7045 .069 Uiso calc R 1 . . H H18B .8202 .6211 .8011 .069 Uiso calc R 1 . . H H18C .9467 .6438 .7956 .069 Uiso calc R 1 . . H C21 .7945(3) 1.1146(6) .9411(2) .0607(9) Uani d . 1 . . C H21A .7854 1.0552 .9974 .073 Uiso calc R 1 . . H H21B .7220 1.1006 .8896 .073 Uiso calc R 1 . . H H21C .8156 1.2670 .9507 .073 Uiso calc R 1 . . H C16 1.0384(2) 1.0466(6) .83213(19) .0499(7) Uani d . 1 . . C H16A 1.0800 .9297 .8752 .060 Uiso calc R 1 . . H C23 .3880(3) 1.0067(10) -.0240(2) .0874(14) Uani d . 1 . . C H23A .3152 1.0808 -.0548 .105 Uiso calc R 1 . . H H23B .3760 .8507 -.0296 .105 Uiso calc R 1 . . H H23C .4444 1.0488 -.0531 .105 Uiso calc R 1 . . H O22 .3948(3) 1.2105(7) .1139(2) .1163(13) Uani d . 1 . . O C22 .4323(3) 1.0688(9) .0778(3) .0753(12) Uani d . 1 . . C 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 C9 .0340(11) .0331(14) .0464(14) .0012(11) .0167(10) .0049(11) C8 .0342(11) .0366(14) .0451(13) .0020(12) .0130(9) -.0037(12) C14 .0378(11) .0346(14) .0448(13) .0043(12) .0174(10) .0012(12) O3 .0536(11) .0819(17) .0461(11) .0083(12) .0107(8) .0084(12) C10 .0360(12) .0372(15) .0457(15) -.0001(11) .0131(11) .0009(12) C7 .0384(12) .0555(19) .0476(14) -.0065(13) .0207(10) -.0053(14) C11 .0378(12) .0608(19) .0543(16) -.0037(14) .0188(11) .0079(15) C6 .0433(13) .0574(18) .0471(14) -.0032(14) .0219(11) -.0026(15) O16 .0647(13) .0850(17) .0560(13) -.0251(13) .0257(11) -.0247(13) C19 .0650(18) .0436(17) .060(2) -.0060(16) .0153(15) -.0049(15) C4 .0445(14) .073(2) .0461(15) .0047(15) .0154(11) -.0016(15) C13 .0416(13) .0353(14) .0462(14) .0047(12) .0177(11) .0060(12) C5 .0380(12) .0463(16) .0452(14) .0044(12) .0170(10) -.0013(13) C2 .0383(12) .070(2) .0516(16) .0014(14) .0097(11) .0024(15) C12 .0409(12) .061(2) .0485(14) .0010(14) .0232(10) .0060(15) C1 .0356(12) .0598(18) .0493(15) .0009(14) .0159(10) .0009(15) C3 .0498(14) .060(2) .0459(15) .0027(15) .0140(11) .0012(15) C20 .0519(14) .0553(18) .0398(14) .0009(15) .0150(11) .0005(15) C15 .0400(12) .068(2) .0484(15) .0018(15) .0174(10) -.0080(16) O20 .0840(16) .0777(18) .0618(14) .0249(15) .0324(11) .0271(14) C17 .0457(13) .0385(15) .0446(14) .0067(13) .0176(11) .0041(12) C18 .0724(19) .0370(16) .0589(17) .0031(15) .0177(14) .0073(14) C21 .0593(17) .075(2) .0552(17) .0035(17) .0285(14) -.0040(17) C16 .0441(13) .0605(19) .0449(15) .0038(14) .0146(11) -.0034(14) C23 .0653(19) .125(4) .062(2) .003(3) .0077(15) .029(3) O22 .120(2) .135(3) .091(2) .073(3) .0321(17) .028(2) C22 .0548(19) .103(3) .066(2) .017(2) .0172(16) .026(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 C9 C11 . 1.538(4) ? C9 C8 . 1.541(3) ? C9 C10 . 1.550(4) ? C9 H9 . .9800 ? C8 C14 . 1.516(4) ? C8 C7 . 1.520(4) ? C8 H8 . .9800 ? C14 C15 . 1.527(4) ? C14 C13 . 1.541(4) ? C14 H14 . .9800 ? O3 C22 . 1.344(4) ? O3 C3 . 1.455(4) ? C10 C5 . 1.531(4) yes C10 C19 . 1.538(4) ? C10 C1 . 1.545(4) ? C7 C6 . 1.495(4) ? C7 H7A . .9700 ? C7 H7B . .9700 ? C11 C12 . 1.522(4) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C6 C5 . 1.321(4) yes C6 H6 . 1.02(3) ? O16 C16 . 1.418(4) ? O16 H16 . .82(4) ? C19 H19A . .9600 ? C19 H19B . .9600 ? C19 H19C . .9600 ? C4 C5 . 1.517(4) yes C4 C3 . 1.518(4) ? C4 H4A . .9700 ? C4 H4B . .9700 ? C13 C12 . 1.529(4) ? C13 C18 . 1.529(5) ? C13 C17 . 1.553(4) ? C2 C3 . 1.495(4) ? C2 C1 . 1.526(4) ? C2 H2A . .9700 ? C2 H2B . .9700 ? C12 H12A . .9700 ? C12 H12B . .9700 ? C1 H1A . .9700 ? C1 H1B . .9700 ? C3 H3 . .9800 ? C20 O20 . 1.210(4) ? C20 C21 . 1.484(4) ? C20 C17 . 1.505(4) ? C15 C16 . 1.527(4) ? C15 H15A . .9700 ? C15 H15B . .9700 ? C17 C16 . 1.551(4) ? C17 H17 . .9800 ? C18 H18A . .9600 ? C18 H18B . .9600 ? C18 H18C . .9600 ? C21 H21A . .9600 ? C21 H21B . .9600 ? C21 H21C . .9600 ? C16 H16A . .9800 ? C23 C22 . 1.490(5) ? C23 H23A . .9600 ? C23 H23B . .9600 ? C23 H23C . .9600 ? O22 C22 . 1.187(5) yes