#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008225.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_2008225
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  472
_journal_page_last  474
_publ_section_title
;
Intermolecular C-H...N and C-H...O interactions in
(2S,4S,5R)-(-)-3,4-dimethyl-5-phenyl-2-(1,3-thiazol-2-yl)-1,3-oxazolidine
;
loop_
_publ_author_name
  'Fitzsimons, Lavelle M.'
  'Gallagher, John F.'
_chemical_formula_moiety  'C14 H16 N2 O S '
_chemical_formula_sum  'C14 H16 N2 O S '
_chemical_formula_weight  260.35
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
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'
_cell_length_a  10.2981(8)
_cell_length_b  10.8896(9)
_cell_length_c  12.1733(7)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1365.14(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  294.0(10)
_exptl_crystal_density_diffrn  1.267
_diffrn_ambient_temperature  294.0(10)
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 0.18368(5) 0.40513(5) 0.98260(5) 0.06728(16) Uani d . 1 . . S
  O1 -0.06387(11) 0.61101(11) 0.99123(11) 0.0588(3) Uani d . 1 . . O
  C2 -0.00888(16) 0.54838(17) 1.08178(14) 0.0537(4) Uani d . 1 . . C
  N3 0.09543(14) 0.62759(14) 1.11839(11) 0.0547(4) Uani d . 1 . . N
  C31 0.1452(3) 0.5949(2) 1.22744(16) 0.0824(7) Uani d . 1 . . C
  C4 0.03537(18) 0.74959(17) 1.11342(15) 0.0590(4) Uani d . 1 . . C
  C41 0.1307(2) 0.85456(19) 1.12377(19) 0.0714(6) Uani d . 1 . . C
  C5 -0.04046(15) 0.74091(16) 1.00499(17) 0.0578(4) Uani d . 1 . . C
  C6 0.03585(17) 0.42501(17) 1.04683(13) 0.0509(4) Uani d . 1 . . C
  N7 -0.03108(17) 0.32565(16) 1.05740(14) 0.0666(4) Uani d . 1 . . N
  C8 0.0344(2) 0.22818(18) 1.01213(19) 0.0745(6) Uani d . 1 . . C
  C9 0.1504(2) 0.2528(2) 0.96808(17) 0.0691(5) Uani d . 1 . . C
  C11 0.02656(17) 0.79215(16) 0.90477(16) 0.0540(4) Uani d . 1 . . C
  C12 0.12185(18) 0.72697(17) 0.84907(16) 0.0580(4) Uani d . 1 . . C
  C13 0.1814(2) 0.77698(19) 0.75706(17) 0.0691(5) Uani d . 1 . . C
  C14 0.1489(3) 0.8914(2) 0.72077(18) 0.0802(7) Uani d . 1 . . C
  C15 0.0573(3) 0.9573(2) 0.7746(2) 0.0931(8) Uani d . 1 . . C
  C16 -0.0061(2) 0.9070(2) 0.8662(2) 0.0772(6) Uani d . 1 . . C
  H2 -0.0738 0.5401 1.1402 0.064 Uiso calc R 1 . . H
  H31A 0.2135 0.6506 1.2476 0.124 Uiso calc R 1 . . H
  H31B 0.1786 0.5126 1.2258 0.124 Uiso calc R 1 . . H
  H31C 0.0762 0.6000 1.2803 0.124 Uiso calc R 1 . . H
  H4 -0.0274 0.7560 1.1737 0.071 Uiso calc R 1 . . H
  H41A 0.1725 0.8508 1.1942 0.107 Uiso calc R 1 . . H
  H41B 0.0853 0.9312 1.1169 0.107 Uiso calc R 1 . . H
  H41C 0.1948 0.8484 1.0668 0.107 Uiso calc R 1 . . H
  H5 -0.1241 0.7827 1.0141 0.069 Uiso calc R 1 . . H
  H8 -0.0001 0.1493 1.0121 0.089 Uiso calc R 1 . . H
  H9 0.2046 0.1956 0.9347 0.083 Uiso calc R 1 . . H
  H12 0.1460 0.6493 0.8735 0.070 Uiso calc R 1 . . H
  H13 0.2441 0.7319 0.7197 0.083 Uiso calc R 1 . . H
  H14 0.1896 0.9241 0.6592 0.096 Uiso calc R 1 . . H
  H15 0.0364 1.0361 0.7509 0.112 Uiso calc R 1 . . H
  H16 -0.0710 0.9517 0.9012 0.093 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 0.0581(2) 0.0684(3) 0.0754(3) 0.0007(2) 0.0157(2) -0.0015(2)
  O1 0.0509(6) 0.0554(7) 0.0700(8) -0.0052(5) -0.0097(6) -0.0032(6)
  C2 0.0506(9) 0.0627(10) 0.0479(9) -0.0052(8) 0.0099(7) -0.0034(8)
  N3 0.0583(8) 0.0639(9) 0.0421(7) -0.0050(7) 0.0009(6) -0.0089(7)
  C31 0.1083(18) 0.0930(15) 0.0458(10) -0.0055(14) -0.0114(10) -0.0071(11)
  C4 0.0589(9) 0.0601(11) 0.0579(10) -0.0055(9) 0.0147(9) -0.0154(9)
  C41 0.0763(12) 0.0666(12) 0.0712(13) -0.0135(10) 0.0041(10) -0.0213(10)
  C5 0.0456(8) 0.0513(9) 0.0765(11) 0.0036(7) 0.0034(9) -0.0132(9)
  C6 0.0525(8) 0.0607(10) 0.0396(8) -0.0047(8) 0.0026(7) 0.0017(7)
  N7 0.0675(10) 0.0597(9) 0.0726(10) -0.0109(8) 0.0096(8) 0.0004(8)
  C8 0.0905(14) 0.0533(11) 0.0798(14) -0.0056(10) 0.0038(13) -0.0014(10)
  C9 0.0797(13) 0.0639(11) 0.0637(12) 0.0147(10) 0.0020(10) -0.0022(10)
  C11 0.0523(9) 0.0461(9) 0.0636(10) 0.0025(7) -0.0126(8) -0.0056(8)
  C12 0.0606(10) 0.0528(10) 0.0606(11) 0.0019(8) -0.0027(8) 0.0028(8)
  C13 0.0768(13) 0.0714(12) 0.0590(11) -0.0049(11) -0.0035(10) -0.0005(9)
  C14 0.1002(17) 0.0771(14) 0.0633(12) -0.0207(14) -0.0172(12) 0.0112(12)
  C15 0.123(2) 0.0616(13) 0.0948(18) 0.0023(14) -0.0286(17) 0.0198(13)
  C16 0.0843(14) 0.0581(11) 0.0893(15) 0.0149(11) -0.0096(12) -0.0018(11)
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 C6 . 1.7250(18) yes
  S1 C9 . 1.703(2) yes
  O1 C2 . 1.414(2) yes
  O1 C5 . 1.445(2) yes
  N3 C2 . 1.448(2) no
  N3 C4 . 1.467(2) no
  N3 C31 . 1.467(2) no
  C2 C6 . 1.483(2) yes
  C4 C41 . 1.512(3) no
  C4 C5 . 1.537(3) no
  C5 C11 . 1.509(3) no
  N7 C6 . 1.289(2) yes
  N7 C8 . 1.373(3) yes
  C8 C9 . 1.337(3) yes
  C11 C12 . 1.388(3) no
  C11 C16 . 1.378(3) no
  C12 C13 . 1.388(3) no
  C13 C14 . 1.364(3) no
  C14 C15 . 1.355(4) no
  C15 C16 . 1.403(4) no