#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012427.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_2012427 loop_ _publ_author_name 'Thompson, Hugh W.' 'Lalancette, Roger A.' _publ_section_title ; (+)-4-Pregnen-3-one-20\b-carboxylic acid: catemeric hydrogen bonding in a steroidal keto acid ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first o22 _journal_page_last o23 _journal_volume 58 _journal_year 2002 _chemical_formula_moiety 'C22 H32 O3' _chemical_formula_sum 'C22 H32 O3' _chemical_formula_weight 344.48 _chemical_melting_point 532 _chemical_name_common '(+)-4-Pregnen-3-one-20\b-carboxylic acid' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.684(3) _cell_length_b 27.325(7) _cell_length_c 7.281(4) _cell_measurement_temperature 296(2) _cell_volume 1926.7(13) _diffrn_ambient_temperature 296(2) _exptl_crystal_density_diffrn 1.188 _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2012427 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 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 O1 .1113(3) .45528(9) .8176(4) .0703(9) Uani d . 1 . . O O2 .2437(3) .89431(12) .5441(6) .1049(14) Uani d . 1 . . O O3 .4631(3) .90123(10) .4765(5) .0790(10) Uani d . 1 . . O C1 .2259(4) .57278(12) .9705(5) .0479(10) Uani d . 1 . . C C2 .2075(5) .51783(13) 1.0002(5) .0558(11) Uani d . 1 . . C C3 .1814(4) .49261(12) .8234(6) .0517(10) Uani d . 1 . . C C4 .2499(4) .51243(13) .6639(5) .0515(10) Uani d . 1 . . C C5 .3257(4) .55335(12) .6638(5) .0427(9) Uani d . 1 . . C C6 .4048(5) .56829(13) .4963(5) .0544(11) Uani d . 1 . . C C7 .3782(4) .62151(13) .4436(5) .0512(10) Uani d . 1 . . C C8 .4060(4) .65541(11) .6051(4) .0357(8) Uani d . 1 . . C C9 .3171(4) .64046(11) .7702(4) .0354(8) Uani d . 1 . . C C10 .3375(4) .58592(11) .8304(5) .0374(8) Uani d . 1 . . C C11 .3295(4) .67672(11) .9282(4) .0411(9) Uani d . 1 . . C C12 .3068(4) .72992(11) .8724(4) .0383(9) Uani d . 1 . . C C13 .4006(3) .74492(12) .7139(4) .0330(8) Uani d . 1 . . C C14 .3737(3) .70812(12) .5584(4) .0352(8) Uani d . 1 . . C C15 .4401(4) .73125(13) .3902(5) .0456(10) Uani d . 1 . . C C16 .4247(4) .78633(13) .4208(5) .0456(10) Uani d . 1 . . C C17 .3632(4) .79328(12) .6146(5) .0382(8) Uani d . 1 . . C C18 .5514(4) .74581(13) .7735(5) .0461(9) Uani d . 1 . . C C19 .4832(4) .57791(13) .9136(6) .0528(10) Uani d . 1 . . C C20 .4040(4) .84230(12) .6991(5) .0521(10) Uani d . 1 . . C C21 .3384(6) .85185(16) .8871(6) .0892(17) Uani d . 1 . . C C22 .3597(5) .88193(14) .5670(7) .0598(11) Uani d . 1 . . C H3A .4335 .9171 .3894 .118 Uiso calc R 1 . . H H1A .2489 .5879 1.0871 .057 Uiso calc R 1 . . H H1B .1387 .5865 .9298 .057 Uiso calc R 1 . . H H2A .2900 .5045 1.0567 .067 Uiso calc R 1 . . H H2B .1305 .5122 1.0828 .067 Uiso calc R 1 . . H H4A .2406 .4956 .5536 .062 Uiso calc R 1 . . H H6A .3789 .5473 .3946 .065 Uiso calc R 1 . . H H6B .5027 .5638 .5188 .065 Uiso calc R 1 . . H H7A .4375 .6305 .3416 .061 Uiso calc R 1 . . H H7B .2830 .6252 .4042 .061 Uiso calc R 1 . . H H8A .5036 .6529 .6393 .043 Uiso calc R 1 . . H H9A .2212 .6428 .7281 .042 Uiso calc R 1 . . H H11A .4208 .6737 .9820 .049 Uiso calc R 1 . . H H11B .2626 .6681 1.0220 .049 Uiso calc R 1 . . H H12A .2112 .7344 .8364 .046 Uiso calc R 1 . . H H12B .3246 .7509 .9771 .046 Uiso calc R 1 . . H H14A .2740 .7092 .5359 .042 Uiso calc R 1 . . H H15A .3930 .7212 .2789 .055 Uiso calc R 1 . . H H15B .5367 .7222 .3812 .055 Uiso calc R 1 . . H H16A .3639 .8003 .3290 .055 Uiso calc R 1 . . H H16B .5139 .8023 .4122 .055 Uiso calc R 1 . . H H17A .2625 .7937 .6006 .046 Uiso calc R 1 . . H H18A .5736 .7157 .8349 .069 Uiso calc R 1 . . H H18B .5663 .7728 .8557 .069 Uiso calc R 1 . . H H18C .6094 .7495 .6674 .069 Uiso calc R 1 . . H H19A .4932 .5443 .9494 .079 Uiso calc R 1 . . H H19B .4944 .5985 1.0192 .079 Uiso calc R 1 . . H H19C .5521 .5859 .8237 .079 Uiso calc R 1 . . H H20A .5047 .8434 .7120 .063 Uiso calc R 1 . . H H21A .3681 .8831 .9322 .134 Uiso calc R 1 . . H H21B .3662 .8267 .9714 .134 Uiso calc R 1 . . H H21C .2396 .8517 .8754 .134 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 O1 .088(2) .0385(15) .084(2) -.0176(15) .014(2) -.0114(16) O2 .064(2) .089(2) .162(4) .0206(18) .010(3) .065(3) O3 .071(2) .0652(19) .101(3) .0041(16) .008(2) .0381(19) C1 .065(3) .038(2) .041(2) -.0078(18) .004(2) -.0039(17) C2 .069(3) .044(2) .054(2) -.006(2) .004(2) .001(2) C3 .058(2) .031(2) .066(2) -.0019(19) .002(2) -.005(2) C4 .069(3) .039(2) .046(2) -.007(2) .000(2) -.0124(18) C5 .050(2) .038(2) .039(2) .0047(18) -.0006(19) -.0045(17) C6 .074(3) .042(2) .048(2) .001(2) .013(2) -.0139(19) C7 .074(3) .047(2) .032(2) -.005(2) .012(2) -.0037(18) C8 .0389(19) .0381(18) .0302(17) -.0016(16) .0023(17) -.0036(16) C9 .0379(19) .0347(18) .0336(17) -.0021(15) -.0048(17) .0001(15) C10 .042(2) .0328(18) .0379(18) -.0012(16) -.0012(18) -.0039(16) C11 .053(2) .0388(19) .0312(19) -.0030(17) .000(2) -.0012(16) C12 .050(2) .0351(18) .0299(18) -.0010(16) .0017(18) -.0016(15) C13 .0323(18) .0323(17) .0345(18) .0010(15) -.0026(16) .0006(16) C14 .0330(18) .0420(19) .0307(17) -.0001(16) .0000(17) .0006(16) C15 .052(2) .049(2) .036(2) -.0022(17) .007(2) .0057(18) C16 .044(2) .047(2) .046(2) -.0012(17) .001(2) .0096(19) C17 .0326(18) .0416(19) .0405(19) -.0002(16) -.0036(18) .0057(17) C18 .047(2) .046(2) .045(2) .0001(18) -.0094(19) .0028(18) C19 .064(3) .038(2) .057(2) .0086(18) -.006(2) .000(2) C20 .060(3) .040(2) .057(2) -.0024(19) -.002(2) .009(2) C21 .150(5) .049(3) .069(3) -.002(3) .019(4) -.012(2) C22 .061(3) .037(2) .082(3) .000(2) .004(3) .005(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 O1 C3 . 1.226(4) ? O2 C22 . 1.185(5) y O3 C22 . 1.310(5) y C1 C2 . 1.528(5) ? C1 C10 . 1.529(5) ? C2 C3 . 1.482(5) ? C3 C4 . 1.443(5) ? C4 C5 . 1.338(5) ? C5 C6 . 1.497(5) ? C5 C10 . 1.509(5) ? C6 C7 . 1.526(5) ? C7 C8 . 1.521(5) ? C8 C14 . 1.513(4) ? C8 C9 . 1.534(4) ? C9 C11 . 1.523(4) ? C9 C10 . 1.566(4) ? C10 C19 . 1.550(5) ? C11 C12 . 1.525(4) ? C12 C13 . 1.525(5) ? C13 C18 . 1.524(5) ? C13 C14 . 1.537(4) ? C13 C17 . 1.549(4) ? C14 C15 . 1.521(5) ? C15 C16 . 1.529(5) ? C16 C17 . 1.543(5) ? C17 C20 . 1.526(5) ? C20 C22 . 1.511(6) ? C20 C21 . 1.531(6) ? O3 H3A . .8200 ? C1 H1A . .9700 ? C1 H1B . .9700 ? C2 H2A . .9700 ? C2 H2B . .9700 ? C4 H4A . .9300 ? C6 H6A . .9700 ? C6 H6B . .9700 ? C7 H7A . .9700 ? C7 H7B . .9700 ? C8 H8A . .9800 ? C9 H9A . .9800 ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 H12A . .9700 ? C12 H12B . .9700 ? C14 H14A . .9800 ? C15 H15A . .9700 ? C15 H15B . .9700 ? C16 H16A . .9700 ? C16 H16B . .9700 ? C17 H17A . .9800 ? C18 H18A . .9600 ? C18 H18B . .9600 ? C18 H18C . .9600 ? C19 H19A . .9600 ? C19 H19B . .9600 ? C19 H19C . .9600 ? C20 H20A . .9800 ? C21 H21A . .9600 ? C21 H21B . .9600 ? C21 H21C . .9600 ?