#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011954.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_2011954 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 577 _journal_page_last 579 _publ_section_title ; 7-Phenyl-1-oxa-4-thiaspiro[4.5]decan-7-ol stereoisomers ; loop_ _publ_author_name 'Parvez, Masood' 'Senthil, Govindaraji' 'Yadav, Veejendra K.' _chemical_name_common '7-phenyl-1-oxa-4-thiaspiro[4.5]decan-7-ol' _chemical_formula_moiety 'C14 H18 O2 S' _chemical_formula_sum 'C14 H18 O2 S' _chemical_formula_weight 250.34 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' _cell_length_a 12.313(2) _cell_length_b 10.674(5) _cell_length_c 19.535(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2568.0(10) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.295 _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 S1 .39544(7) .72254(8) .69252(4) .0607(3) Uani d . 1 . . S O1 .28413(17) .90777(19) .74269(11) .0608(6) Uani d . 1 . . O O2 .39003(15) .54544(19) .81541(10) .0509(5) Uani d . 1 . . O H2 .3390 .5089 .7973 .076 Uiso calc R 1 . . H C1 .3596(4) .8486(4) .63612(19) .0845(12) Uani d . 1 . . C H1A .4220 .8736 .6091 .101 Uiso calc R 1 . . H H1B .3021 .8226 .6053 .101 Uiso calc R 1 . . H C2 .3228(3) .9529(3) .67882(17) .0760(11) Uani d . 1 . . C H2A .3825 1.0105 .6864 .091 Uiso calc R 1 . . H H2B .2652 .9979 .6555 .091 Uiso calc R 1 . . H C3 .3547(2) .8137(3) .76904(14) .0475(7) Uani d . 1 . . C C4 .2867(2) .7381(3) .81889(13) .0452(7) Uani d . 1 . . C H4A .2299 .6956 .7935 .054 Uiso calc R 1 . . H H4B .2518 .7954 .8505 .054 Uiso calc R 1 . . H C5 .3495(2) .6409(2) .86000(13) .0414(6) Uani d . 1 . . C C6 .4505(2) .7005(3) .89227(15) .0540(8) Uani d . 1 . . C H6A .4280 .7577 .9282 .065 Uiso calc R 1 . . H H6B .4944 .6354 .9131 .065 Uiso calc R 1 . . H C7 .5188(2) .7713(3) .84053(17) .0634(9) Uani d . 1 . . C H7A .5796 .8105 .8637 .076 Uiso calc R 1 . . H H7B .5476 .7129 .8071 .076 Uiso calc R 1 . . H C8 .4530(3) .8702(3) .80434(16) .0585(8) Uani d . 1 . . C H8A .4982 .9120 .7707 .070 Uiso calc R 1 . . H H8B .4291 .9325 .8373 .070 Uiso calc R 1 . . H C9 .2818(2) .5811(3) .91640(13) .0429(6) Uani d . 1 . . C C10 .3233(3) .4801(3) .95213(15) .0549(8) Uani d . 1 . . C H10 .3904 .4474 .9394 .066 Uiso calc R 1 . . H C11 .2681(3) .4265(3) 1.00598(16) .0645(9) Uani d . 1 . . C H11 .2984 .3591 1.0293 .077 Uiso calc R 1 . . H C12 .1691(3) .4719(3) 1.02521(16) .0641(9) Uani d . 1 . . C H12 .1319 .4358 1.0616 .077 Uiso calc R 1 . . H C13 .1251(3) .5709(3) .99051(17) .0636(9) Uani d . 1 . . C H13 .0577 .6022 1.0035 .076 Uiso calc R 1 . . H C14 .1802(2) .6247(3) .93627(15) .0516(7) Uani d . 1 . . C H14 .1488 .6912 .9127 .062 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 S1 .0746(6) .0581(6) .0494(4) .0001(4) .0134(4) -.0050(4) O1 .0663(14) .0577(13) .0586(13) .0126(11) .0117(10) .0109(10) O2 .0496(11) .0518(12) .0512(12) .0029(9) .0071(9) -.0093(9) C1 .107(3) .089(3) .058(2) .016(2) .016(2) .015(2) C2 .097(3) .067(2) .064(2) .005(2) .014(2) .0172(18) C3 .0469(15) .0480(17) .0474(15) .0008(13) .0074(12) -.0006(13) C4 .0383(13) .0516(17) .0458(15) -.0019(12) .0046(11) -.0023(13) C5 .0391(13) .0454(16) .0398(14) .0009(12) .0037(11) -.0056(12) C6 .0469(16) .0629(19) .0524(17) -.0080(15) -.0063(13) -.0032(14) C7 .0441(16) .077(2) .069(2) -.0131(16) -.0041(15) -.0023(18) C8 .0599(18) .0538(19) .0617(19) -.0159(16) .0078(15) -.0038(15) C9 .0449(15) .0459(16) .0380(14) -.0048(12) -.0004(11) -.0074(12) C10 .0562(17) .0562(19) .0525(17) .0075(15) -.0001(14) .0027(15) C11 .076(2) .067(2) .0508(18) -.0029(19) -.0047(16) .0093(16) C12 .074(2) .072(2) .0469(16) -.019(2) .0072(16) .0009(16) C13 .0569(19) .070(2) .064(2) -.0079(17) .0168(16) -.0019(17) C14 .0458(15) .0534(18) .0557(18) -.0012(15) .0052(13) -.0003(14) 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 S1 C1 . 1.794(4) y S1 C3 . 1.853(3) y O1 C2 . 1.420(4) y O1 C3 . 1.424(3) y O2 C5 . 1.430(3) y O2 H2 . .8200 n C1 C2 . 1.463(5) n C1 H1A . .9700 n C1 H1B . .9700 n C2 H2A . .9700 n C2 H2B . .9700 n C3 C4 . 1.517(4) n C3 C8 . 1.518(4) n C4 C5 . 1.523(4) n C4 H4A . .9700 n C4 H4B . .9700 n C5 C9 . 1.522(4) n C5 C6 . 1.533(4) n C6 C7 . 1.516(4) n C6 H6A . .9700 n C6 H6B . .9700 n C7 C8 . 1.507(4) n C7 H7A . .9700 n C7 H7B . .9700 n C8 H8A . .9700 n C8 H8B . .9700 n C9 C10 . 1.383(4) n C9 C14 . 1.390(4) n C10 C11 . 1.377(4) n C10 H10 . .9300 n C11 C12 . 1.365(5) n C11 H11 . .9300 n C12 C13 . 1.367(5) n C12 H12 . .9300 n C13 C14 . 1.383(4) n C13 H13 . .9300 n C14 H14 . .9300 n _cod_database_code 2011954