#------------------------------------------------------------------------------ #$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012192.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_2012192 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1084 _journal_page_last 1088 _publ_section_title ; \p-Facial selectivities of diastereotopic ketones: p-bromobenzoates of 4-hetero-1-decalinols. ; _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 'Parvez, Masood' 'Yadav, Veejendra K.' 'Balamurugan, Rengarajan' _chemical_name_common 'trans-4-thia-1-decalinol p-bromobenzoate' _chemical_formula_moiety 'C16 H19 Br O2 S' _chemical_formula_sum 'C16 H19 Br O2 S' _chemical_formula_weight 355.28 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.886(2) _cell_length_b 5.3714(9) _cell_length_c 16.599(3) _cell_angle_alpha 90 _cell_angle_beta 92.70(2) _cell_angle_gamma 90 _cell_volume 791.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.491 _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 Br1 -.32605(6) -.09427(17) .57524(4) .0915(3) Uani d . 1 . . Br S1 .29850(18) -.3767(3) .02450(7) .0716(4) Uani d . 1 . . S O1 .0979(3) -.0869(7) .24798(16) .0512(7) Uani d . 1 . . O O2 -.0165(5) .2766(8) .2242(3) .0870(13) Uani d . 1 . . O C1 .1403(6) -.1702(12) .0246(3) .0691(15) Uani d . 1 . . C H1A .1732 -.0021 .0134 .083 Uiso calc R 1 . . H H1B .0670 -.2188 -.0176 .083 Uiso calc R 1 . . H C2 .0670(5) -.1755(11) .1060(3) .0625(14) Uani d . 1 . . C H2A -.0239 -.0751 .1030 .075 Uiso calc R 1 . . H H2B .0388 -.3451 .1186 .075 Uiso calc R 1 . . H C3 .1739(4) -.0765(10) .1719(2) .0488(9) Uani d . 1 . . C H3 .1999 .0966 .1599 .059 Uiso calc R 1 . . H C4 .3172(5) -.2278(8) .1853(2) .0447(9) Uani d . 1 . . C H4 .2886 -.3983 .1990 .054 Uiso calc R 1 . . H C5 .4182(5) -.1259(11) .2546(3) .0550(10) Uani d . 1 . . C H5A .4444 .0452 .2429 .066 Uiso calc R 1 . . H H5B .3629 -.1265 .3036 .066 Uiso calc R 1 . . H C6 .5607(5) -.2754(13) .2683(3) .0667(14) Uani d . 1 . . C H6A .5355 -.4439 .2837 .080 Uiso calc R 1 . . H H6B .6221 -.2019 .3119 .080 Uiso calc R 1 . . H C7 .6499(6) -.2815(14) .1917(4) .0760(16) Uani d . 1 . . C H7A .6824 -.1145 .1787 .091 Uiso calc R 1 . . H H7B .7388 -.3845 .2005 .091 Uiso calc R 1 . . H C8 .5521(6) -.3860(12) .1218(3) .0698(14) Uani d . 1 . . C H8A .5279 -.5584 .1329 .084 Uiso calc R 1 . . H H8B .6079 -.3815 .0730 .084 Uiso calc R 1 . . H C9 .4066(5) -.2382(9) .1086(3) .0521(10) Uani d . 1 . . C H9 .4329 -.0676 .0937 .062 Uiso calc R 1 . . H C10 .0045(5) .0959(10) .2649(3) .0526(11) Uani d . 1 . . C C11 -.0737(4) .0460(9) .3406(3) .0468(10) Uani d . 1 . . C C12 -.0441(5) -.1642(9) .3862(3) .0504(11) Uani d . 1 . . C H12 .0265 -.2794 .3700 .060 Uiso calc R 1 . . H C13 -.1197(5) -.2043(10) .4567(3) .0559(12) Uani d . 1 . . C H13 -.0989 -.3445 .4881 .067 Uiso calc R 1 . . H C14 -.2245(5) -.0359(10) .4791(3) .0565(12) Uani d . 1 . . C C15 -.2567(6) .1731(12) .4354(3) .0677(14) Uani d . 1 . . C H15 -.3286 .2854 .4520 .081 Uiso calc R 1 . . H C16 -.1798(5) .2168(10) .3648(3) .0613(12) Uani d . 1 . . C H16 -.1999 .3594 .3344 .074 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 Br1 .0710(4) .1398(7) .0671(4) -.0211(4) .0381(3) -.0163(4) S1 .0916(10) .0786(9) .0463(6) -.0072(7) .0204(6) -.0129(6) O1 .0470(14) .0640(17) .0443(14) .0101(16) .0201(11) .0065(15) O2 .096(3) .078(3) .091(3) .030(2) .041(2) .032(2) C1 .065(3) .097(4) .045(2) -.015(3) .005(2) .003(2) C2 .049(2) .091(4) .048(2) -.006(2) .0052(19) .010(2) C3 .0449(19) .063(3) .0400(19) -.004(2) .0176(15) .007(2) C4 .043(2) .051(2) .0410(19) -.0018(17) .0144(17) .0011(17) C5 .051(2) .068(3) .047(2) -.005(2) .0095(17) -.004(2) C6 .043(2) .098(4) .059(3) .002(3) .006(2) .009(3) C7 .046(3) .103(4) .081(4) .016(3) .021(3) .023(3) C8 .068(3) .078(3) .066(3) .021(3) .032(3) .009(3) C9 .056(3) .057(3) .045(2) .001(2) .0213(19) .0021(19) C10 .042(2) .064(3) .053(2) .0070(19) .0138(18) .006(2) C11 .035(2) .056(2) .050(2) .0044(17) .0107(17) -.0007(19) C12 .042(2) .061(3) .049(2) .0079(19) .0136(17) .0001(18) C13 .051(2) .071(3) .046(2) .000(2) .011(2) .003(2) C14 .041(2) .077(4) .053(2) -.009(2) .0156(18) -.010(2) C15 .044(2) .086(4) .075(3) .011(2) .020(2) -.016(3) C16 .048(2) .067(3) .070(3) .014(2) .014(2) .000(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 Br1 C14 . 1.897(4) y S1 C1 . 1.790(6) y S1 C9 . 1.816(5) y O1 C10 . 1.324(6) y O1 C3 . 1.462(4) y O2 C10 . 1.193(6) y C1 C2 . 1.527(7) n C1 H1A . .9700 n C1 H1B . .9700 n C2 C3 . 1.512(6) n C2 H2A . .9700 n C2 H2B . .9700 n C3 C4 . 1.518(6) n C3 H3 . .9800 n C4 C5 . 1.527(6) n C4 C9 . 1.533(5) n C4 H4 . .9800 n C5 C6 . 1.507(7) n C5 H5A . .9700 n C5 H5B . .9700 n C6 C7 . 1.530(7) n C6 H6A . .9700 n C6 H6B . .9700 n C7 C8 . 1.524(9) n C7 H7A . .9700 n C7 H7B . .9700 n C8 C9 . 1.524(7) n C8 H8A . .9700 n C8 H8B . .9700 n C9 H9 . .9800 n C10 C11 . 1.488(6) n C11 C12 . 1.378(6) n C11 C16 . 1.388(6) n C12 C13 . 1.393(6) n C12 H12 . .9300 n C13 C14 . 1.362(7) n C13 H13 . .9300 n C14 C15 . 1.359(8) n C15 C16 . 1.404(8) n C15 H15 . .9300 n C16 H16 . .9300 n _cod_database_code 2012192