#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012188.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_2012188 _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 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Parvez, Masood' 'Yadav, Veejendra K.' 'Balamurugan, Rengarajan' _chemical_name_common 'cis-4-oxa-1-decalinol p-bromobenzoate' _chemical_formula_moiety 'C16 H19 Br O3' _chemical_formula_sum 'C16 H19 Br O3' _chemical_formula_weight 339.22 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.906(2) _cell_length_b 8.052(4) _cell_length_c 17.195(3) _cell_angle_alpha 90 _cell_angle_beta 95.98(2) _cell_angle_gamma 90 _cell_volume 1501.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 170(2) _exptl_crystal_density_diffrn 1.500 _diffrn_ambient_temperature 170(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 1.25240(10) .68612(17) .45505(6) .0543(4) Uani d . 1 . . Br O1 .4194(6) .8678(8) .7348(4) .034(2) Uani d . 1 . . O O2 .7075(4) .8592(7) .5949(3) .0336(19) Uani d . 1 . . O O3 .6305(5) .8035(11) .4705(3) .052(2) Uani d . 1 . . O C1 .4739(8) 1.0231(12) .7195(5) .035(3) Uani d . 1 . . C H1A .4839 1.0896 .7682 .042 Uiso calc R 1 . . H H1B .4186 1.0849 .6804 .042 Uiso calc R 1 . . H C2 .5994(8) 1.0001(12) .6891(5) .032(3) Uani d . 1 . . C H2A .6325 1.1091 .6748 .038 Uiso calc R 1 . . H H2B .6581 .9497 .7302 .038 Uiso calc R 1 . . H C3 .5842(7) .8877(12) .6178(5) .027(3) Uani d . 1 . . C H3 .5340 .9471 .5744 .032 Uiso calc R 1 . . H C4 .5209(7) .7262(10) .6336(5) .019(2) Uani d . 1 . . C H4 .5020 .6674 .5826 .022 Uiso calc R 1 . . H C5 .6007(8) .6103(12) .6887(6) .037(3) Uani d . 1 . . C H5A .6764 .5807 .6648 .044 Uiso calc R 1 . . H H5B .6255 .6685 .7386 .044 Uiso calc R 1 . . H C6 .5303(9) .4530(12) .7048(5) .042(3) Uani d . 1 . . C H6A .5826 .3817 .7416 .051 Uiso calc R 1 . . H H6B .5114 .3906 .6554 .051 Uiso calc R 1 . . H C7 .4101(9) .4927(12) .7396(6) .042(3) Uani d . 1 . . C H7A .4290 .5456 .7915 .050 Uiso calc R 1 . . H H7B .3644 .3886 .7469 .050 Uiso calc R 1 . . H C8 .3300(8) .6100(12) .6852(5) .035(3) Uani d . 1 . . C H8A .3022 .5503 .6362 .042 Uiso calc R 1 . . H H8B .2558 .6409 .7106 .042 Uiso calc R 1 . . H C9 .3976(7) .7690(11) .6650(6) .035(3) Uani d . 1 . . C H9 .3447 .8329 .6244 .042 Uiso calc R 1 . . H C10 .7178(8) .8213(15) .5210(5) .036(3) Uani d . 1 . . C C11 .8490(7) .7872(13) .5057(5) .026(3) Uani d . 1 . . C C12 .9439(7) .8096(13) .5648(5) .036(3) Uani d . 1 . . C H12 .9267 .8426 .6155 .043 Uiso calc R 1 . . H C13 1.0652(8) .7831(12) .5487(5) .043(3) Uani d . 1 . . C H13 1.1317 .8065 .5874 .052 Uiso calc R 1 . . H C14 1.0881(8) .7237(13) .4774(5) .034(3) Uani d . 1 . . C C15 .9931(8) .7037(13) .4177(5) .038(3) Uani d . 1 . . C H15 1.0100 .6692 .3671 .045 Uiso calc R 1 . . H C16 .8733(8) .7350(11) .4335(5) .041(3) Uani d . 1 . . C H16 .8074 .7200 .3935 .050 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 .0407(6) .0746(9) .0506(7) .0074(10) .0188(5) -.0010(11) O1 .036(4) .030(6) .035(5) .003(4) .004(4) -.006(4) O2 .016(3) .046(6) .040(4) .003(3) .006(3) .000(4) O3 .033(4) .080(6) .039(4) -.004(5) -.009(3) -.004(6) C1 .033(6) .034(8) .037(7) .003(6) .003(5) .001(6) C2 .035(7) .029(7) .031(7) -.005(6) .002(6) .004(6) C3 .016(5) .031(7) .034(6) .009(5) .003(5) .005(6) C4 .020(5) .013(7) .022(5) -.002(5) -.001(4) -.012(5) C5 .020(6) .032(8) .057(8) .004(6) .001(6) .021(7) C6 .055(7) .031(8) .042(7) .014(7) .008(6) .009(6) C7 .048(8) .035(8) .045(8) -.008(7) .016(6) -.005(7) C8 .031(6) .032(7) .041(7) -.003(6) .000(5) -.005(6) C9 .019(5) .030(8) .056(7) .002(5) -.001(5) .006(6) C10 .043(7) .037(7) .032(6) -.015(7) .019(5) -.013(7) C11 .029(5) .028(7) .021(5) .004(6) .004(4) .011(6) C12 .027(5) .054(7) .028(5) .012(7) .006(4) .006(7) C13 .036(6) .058(9) .034(6) -.002(6) .000(5) .008(7) C14 .035(6) .043(9) .028(6) .006(6) .014(5) .005(6) C15 .039(6) .048(8) .027(6) .009(7) .010(5) .006(7) C16 .037(6) .049(10) .038(6) -.008(6) .001(5) -.025(6) 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 . 1.895(8) y O1 C1 . 1.421(9) y O1 C9 . 1.439(10) y O2 C10 . 1.324(9) y O2 C3 . 1.458(7) y O3 C10 . 1.228(9) y C1 C2 . 1.527(10) n C1 H1A . .9900 n C1 H1B . .9900 n C2 C3 . 1.519(11) n C2 H2A . .9900 n C2 H2B . .9900 n C3 C4 . 1.510(10) n C3 H3 . 1.0000 n C4 C5 . 1.534(10) n C4 C9 . 1.539(9) n C4 H4 . 1.0000 n C5 C6 . 1.521(11) n C5 H5A . .9900 n C5 H5B . .9900 n C6 C7 . 1.531(11) n C6 H6A . .9900 n C6 H6B . .9900 n C7 C8 . 1.537(12) n C7 H7A . .9900 n C7 H7B . .9900 n C8 C9 . 1.535(10) n C8 H8A . .9900 n C8 H8B . .9900 n C9 H9 . 1.0000 n C10 C11 . 1.507(10) n C11 C16 . 1.363(10) n C11 C12 . 1.385(10) n C12 C13 . 1.396(9) n C12 H12 . .9500 n C13 C14 . 1.364(10) n C13 H13 . .9500 n C14 C15 . 1.389(10) n C15 C16 . 1.385(9) n C15 H15 . .9500 n C16 H16 . .9500 n _cod_database_code 2012188