#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012189.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_2012189 _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. ; loop_ _publ_author_name 'Parvez, Masood' 'Yadav, Veejendra K.' 'Balamurugan, Rengarajan' _chemical_name_common 'trans-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 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.643(2) _cell_length_b 10.679(2) _cell_length_c 8.772(2) _cell_angle_alpha 96.32(2) _cell_angle_beta 111.32(2) _cell_angle_gamma 110.49(2) _cell_volume 758.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.485 _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 .62706(9) 1.28442(7) .24217(9) .0785(3) Uani d . 1 . . Br O1 -.0142(4) .1901(4) .1044(5) .0590(10) Uani d . 1 . . O O2 .2942(4) .6079(4) .2383(5) .0635(11) Uani d . 1 . . O O3 .5457(5) .6687(4) .4412(5) .0817(14) Uani d . 1 . . O C1 .0561(7) .2611(6) .2776(7) .0618(16) Uani d . 1 . . C H1A .1439 .2365 .3410 .074 Uiso calc R 1 . . H H1B -.0263 .2323 .3206 .074 Uiso calc R 1 . . H C2 .1241(7) .4177(6) .3055(7) .0669(17) Uani d . 1 . . C H2A .1763 .4638 .4262 .080 Uiso calc R 1 . . H H2B .0354 .4440 .2505 .080 Uiso calc R 1 . . H C3 .2466(6) .4616(5) .2328(7) .0526(15) Uani d . 1 . . C H3 .3433 .4465 .2980 .063 Uiso calc R 1 . . H C4 .1697(7) .3806(5) .0479(7) .0545(15) Uani d . 1 . . C H4 .0761 .4013 -.0121 .065 Uiso calc R 1 . . H C5 .2765(8) .4151(7) -.0409(9) .083(2) Uani d . 1 . . C H5A .3736 .4004 .0188 .099 Uiso calc R 1 . . H H5B .3117 .5127 -.0380 .099 Uiso calc R 1 . . H C6 .1901(9) .3276(8) -.2258(9) .091(2) Uani d . 1 . . C H6A .1014 .3510 -.2899 .109 Uiso calc R 1 . . H H6B .2672 .3481 -.2761 .109 Uiso calc R 1 . . H C7 .1229(9) .1762(8) -.2353(9) .088(2) Uani d . 1 . . C H7A .2134 .1511 -.1837 .105 Uiso calc R 1 . . H H7B .0619 .1228 -.3537 .105 Uiso calc R 1 . . H C8 .0128(8) .1386(6) -.1477(8) .0769(18) Uani d . 1 . . C H8A -.0215 .0411 -.1507 .092 Uiso calc R 1 . . H H8B -.0846 .1531 -.2070 .092 Uiso calc R 1 . . H C9 .1009(7) .2262(5) .0354(7) .0565(15) Uani d . 1 . . C H9 .1913 .2026 .0979 .068 Uiso calc R 1 . . H C10 .4493(7) .6999(6) .3404(7) .0511(14) Uani d . 1 . . C C11 .4874(6) .8392(5) .3144(6) .0418(13) Uani d . 1 . . C C12 .3821(6) .8653(5) .1799(6) .0486(14) Uani d . 1 . . C H12 .2823 .7935 .1035 .058 Uiso calc R 1 . . H C13 .4238(7) .9973(6) .1577(7) .0579(16) Uani d . 1 . . C H13 .3526 1.0138 .0659 .070 Uiso calc R 1 . . H C14 .5702(7) 1.1043(5) .2710(7) .0487(14) Uani d . 1 . . C C15 .6768(7) 1.0807(6) .4077(7) .0558(15) Uani d . 1 . . C H15 .7752 1.1533 .4854 .067 Uiso calc R 1 . . H C16 .6356(6) .9484(6) .4274(7) .0528(15) Uani d . 1 . . C H16 .7081 .9317 .5179 .063 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 .0961(6) .0456(4) .0837(5) .0225(4) .0340(4) .0227(3) O1 .052(3) .048(2) .052(2) .0060(19) .011(2) .0137(19) O2 .047(3) .040(2) .075(3) .009(2) .005(2) .014(2) O3 .059(3) .057(3) .088(3) .011(2) -.002(2) .031(2) C1 .054(4) .059(4) .060(4) .009(3) .025(3) .018(3) C2 .071(4) .063(4) .054(4) .018(3) .024(3) .010(3) C3 .049(4) .032(3) .057(4) .011(3) .007(3) .014(3) C4 .053(4) .047(3) .061(4) .014(3) .028(3) .018(3) C5 .074(5) .078(5) .108(6) .028(4) .049(5) .044(5) C6 .113(6) .100(6) .078(5) .042(5) .059(5) .034(5) C7 .112(6) .083(5) .081(5) .046(5) .051(5) .020(4) C8 .097(5) .059(4) .079(5) .031(4) .044(4) .022(4) C9 .073(4) .045(3) .049(3) .025(3) .023(3) .014(3) C10 .048(4) .049(4) .049(3) .015(3) .018(3) .013(3) C11 .039(3) .043(3) .044(3) .018(3) .018(3) .016(3) C12 .044(3) .041(3) .044(3) .009(3) .014(3) .004(3) C13 .063(4) .053(4) .050(4) .026(3) .013(3) .019(3) C14 .052(4) .039(3) .052(3) .016(3) .023(3) .011(3) C15 .045(4) .044(3) .055(4) .005(3) .013(3) .005(3) C16 .041(4) .052(4) .051(3) .013(3) .011(3) .014(3) 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 . 1.880(5) y O1 C9 . 1.410(6) y O1 C1 . 1.407(6) y O2 C10 . 1.344(6) y O2 C3 . 1.456(6) y O3 C10 . 1.200(6) y C1 C2 . 1.520(7) n C1 H1A . .9700 n C1 H1B . .9700 n C2 C3 . 1.500(7) n C2 H2A . .9700 n C2 H2B . .9700 n C3 C4 . 1.516(7) n C3 H3 . .9800 n C4 C5 . 1.477(7) n C4 C9 . 1.521(7) n C4 H4 . .9800 n C5 C6 . 1.529(9) n C5 H5A . .9700 n C5 H5B . .9700 n C6 C7 . 1.497(9) n C6 H6A . .9700 n C6 H6B . .9700 n C7 C8 . 1.497(8) n C7 H7A . .9700 n C7 H7B . .9700 n C8 C9 . 1.516(8) n C8 H8A . .9700 n C8 H8B . .9700 n C9 H9 . .9800 n C10 C11 . 1.468(7) n C11 C12 . 1.378(7) n C11 C16 . 1.390(7) n C12 C13 . 1.381(7) n C12 H12 . .9300 n C13 C14 . 1.373(7) n C13 H13 . .9300 n C14 C15 . 1.382(7) n C15 C16 . 1.377(7) n C15 H15 . .9300 n C16 H16 . .9300 n