#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200883.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_2200883
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o232
_journal_page_last  o234
_publ_section_title
;
(1R,2S)-3-Methyl-2-(p-methylphenylsulfonylamino)-1-phenylbutan-1-ol
;
loop_
_publ_author_name
  'Li, Xingshu'
  'Jia, Xian'
  'Zhou, Zhongyuan'
_chemical_formula_moiety  'C18 H23 N O3 S'
_chemical_formula_sum  'C18 H23 N O3 S'
_chemical_formula_iupac  'C18 H23 N O3 S'
_chemical_formula_weight  333.43
_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, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  5.7407(6)
_cell_length_b  13.0939(14)
_cell_length_c  22.846(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1717.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.290
_diffrn_ambient_temperature  294(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  .56193(12)  .64985(5)  .19743(3)  .03707(18) Uani d . 1 . . S
  O1 1.1936(3)  .40088(15)  .23822(8)  .0510(6) Uani d . 1 . . O
  H1A 1.2192  .3487  .2570  .077 Uiso calc R 1 . . H
  O2  .7680(3)  .71264(13)  .19693(8)  .0446(5) Uani d . 1 . . O
  O3  .3652(3)  .68540(14)  .23001(8)  .0504(5) Uani d . 1 . . O
  N1  .6395(4)  .53862(15)  .21918(8)  .0354(6) Uani d . 1 . . N
  H1B  .5389  .4903  .2162  .042 Uiso calc R 1 . . H
  C1  .8692(4)  .5123(2)  .24380(10)  .0344(7) Uani d . 1 . . C
  H1C  .9813  .5619  .2284  .041 Uiso calc R 1 . . H
  C2  .9494(5)  .40579(19)  .22344(11)  .0368(6) Uani d . 1 . . C
  H2B  .8664  .3543  .2465  .044 Uiso calc R 1 . . H
  C3  .9113(5)  .38307(19)  .15951(12)  .0374(7) Uani d . 1 . . C
  C4  .7096(5)  .3352(2)  .14207(13)  .0501(8) Uani d . 1 . . C
  H4A  .5978  .3183  .1699  .060 Uiso calc R 1 . . H
  C5  .6701(6)  .3117(2)  .08365(14)  .0616(10) Uani d . 1 . . C
  H5A  .5315  .2806  .0724  .074 Uiso calc R 1 . . H
  C6  .8363(7)  .3346(3)  .04267(14)  .0654(10) Uani d . 1 . . C
  H6A  .8118  .3178  .0036  .078 Uiso calc R 1 . . H
  C7 1.0390(6)  .3822(2)  .05911(14)  .0615(9) Uani d . 1 . . C
  H7A 1.1503  .3988  .0311  .074 Uiso calc R 1 . . H
  C8 1.0778(5)  .4056(2)  .11738(12)  .0474(7) Uani d . 1 . . C
  H8A 1.2166  .4368  .1284  .057 Uiso calc R 1 . . H
  C9  .8739(5)  .5215(2)  .31081(11)  .0462(7) Uani d . 1 . . C
  H9A 1.0211  .4914  .3240  .055 Uiso calc R 1 . . H
  C10  .8732(7)  .6317(3)  .33145(13)  .0778(11) Uani d . 1 . . C
  H10A  .8758  .6334  .3735  .117 Uiso calc R 1 . . H
  H10B  .7351  .6651  .3175  .117 Uiso calc R 1 . . H
  H10C 1.0081  .6661  .3164  .117 Uiso calc R 1 . . H
  C11  .6800(6)  .4621(3)  .34030(13)  .0755(11) Uani d . 1 . . C
  H11A  .6930  .4693  .3820  .113 Uiso calc R 1 . . H
  H11B  .6922  .3913  .3300  .113 Uiso calc R 1 . . H
  H11C  .5320  .4882  .3276  .113 Uiso calc R 1 . . H
  C12  .4688(4)  .63533(19)  .12435(11)  .0352(6) Uani d . 1 . . C
  C13  .2579(5)  .6742(2)  .10686(12)  .0453(8) Uani d . 1 . . C
  H13A  .1593  .7051  .1339  .054 Uiso calc R 1 . . H
  C14  .1937(5)  .6671(2)  .04886(13)  .0517(8) Uani d . 1 . . C
  H14A  .0510  .6938  .0372  .062 Uiso calc R 1 . . H
  C15  .3346(6)  .6217(2)  .00783(12)  .0503(9) Uani d . 1 . . C
  C16  .5444(6)  .5820(2)  .02646(12)  .0534(8) Uani d . 1 . . C
  H16A  .6416  .5502  -.0005  .064 Uiso calc R 1 . . H
  C17  .6132(5)  .5884(2)  .08412(12)  .0454(8) Uani d . 1 . . C
  H17A  .7555  .5613  .0959  .055 Uiso calc R 1 . . H
  C18  .2583(6)  .6113(3)  -.05538(13)  .0811(12) Uani d . 1 . . C
  H18A  .1086  .6429  -.0604  .122 Uiso calc R 1 . . H
  H18B  .2480  .5403  -.0655  .122 Uiso calc R 1 . . H
  H18C  .3698  .6442  -.0804  .122 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  .0363(4)  .0354(4)  .0395(4)  .0024(4)  -.0007(4)  -.0023(3)
  O1  .0383(12)  .0489(13)  .0660(14)  .0020(10)  -.0122(11)  .0113(11)
  O2  .0450(11)  .0342(11)  .0546(12)  -.0062(9)  -.0091(11)  -.0013(10)
  O3  .0488(12)  .0535(14)  .0490(11)  .0157(10)  .0062(10)  -.0082(9)
  N1  .0318(13)  .0300(12)  .0443(13)  -.0027(10)  -.0062(10)  -.0005(10)
  C1  .0307(15)  .0368(16)  .0356(16)  -.0030(12)  -.0020(13)  .0038(12)
  C2  .0312(15)  .0344(16)  .0448(17)  .0010(14)  -.0033(14)  .0030(13)
  C3  .0336(17)  .0311(16)  .0476(17)  .0045(14)  .0013(16)  -.0024(12)
  C4  .0442(19)  .052(2)  .054(2)  -.0021(17)  .0048(15)  -.0114(16)
  C5  .050(2)  .066(2)  .069(2)  .0006(17)  -.0057(19)  -.0276(19)
  C6  .073(3)  .071(3)  .052(2)  .010(2)  .000(2)  -.0198(18)
  C7  .064(2)  .063(2)  .058(2)  .012(2)  .013(2)  -.0052(17)
  C8  .0416(18)  .0438(17)  .057(2)  .0009(17)  .0039(18)  -.0010(14)
  C9  .0494(19)  .0530(19)  .0362(17)  -.0007(15)  -.0073(15)  .0047(14)
  C10  .116(3)  .068(3)  .049(2)  -.014(2)  -.003(2)  -.0150(16)
  C11  .086(3)  .092(3)  .049(2)  -.015(2)  .010(2)  .010(2)
  C12  .0316(15)  .0358(16)  .0382(16)  .0004(14)  -.0025(13)  .0022(12)
  C13  .0396(17)  .049(2)  .0477(19)  .0028(15)  .0019(15)  .0048(14)
  C14  .0394(18)  .060(2)  .055(2)  .0081(17)  -.0106(16)  .0095(17)
  C15  .054(2)  .055(2)  .0421(19)  -.0066(17)  -.0120(17)  .0039(15)
  C16  .057(2)  .064(2)  .0390(19)  .009(2)  .0028(17)  .0003(15)
  C17  .0405(18)  .0540(19)  .0417(18)  .0072(16)  .0003(16)  .0047(14)
  C18  .083(3)  .109(3)  .051(2)  .000(3)  -.0253(19)  -.001(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
  S1 O3 . 1.4306(18) ?
  S1 O2 . 1.4408(17) ?
  S1 N1 . 1.602(2) ?
  S1 C12 . 1.763(3) ?
  O1 C2 . 1.443(3) ?
  O1 H1A .  .82 ?
  N1 C1 . 1.474(3) ?
  N1 H1B .  .86 ?
  C1 C9 . 1.536(3) ?
  C1 C2 . 1.541(3) ?
  C1 H1C .  .98 ?
  C2 C3 . 1.506(3) ?
  C2 H2B .  .98 ?
  C3 C4 . 1.376(4) ?
  C3 C8 . 1.388(3) ?
  C4 C5 . 1.388(4) ?
  C4 H4A .  .93 ?
  C5 C6 . 1.370(4) ?
  C5 H5A .  .93 ?
  C6 C7 . 1.373(4) ?
  C6 H6A .  .93 ?
  C7 C8 . 1.384(4) ?
  C7 H7A .  .93 ?
  C8 H8A .  .93 ?
  C9 C11 . 1.516(4) ?
  C9 C10 . 1.517(4) ?
  C9 H9A .  .98 ?
  C10 H10A .  .96 ?
  C10 H10B .  .96 ?
  C10 H10C .  .96 ?
  C11 H11A .  .96 ?
  C11 H11B .  .96 ?
  C11 H11C .  .96 ?
  C12 C13 . 1.372(3) ?
  C12 C17 . 1.382(3) ?
  C13 C14 . 1.379(3) ?
  C13 H13A .  .93 ?
  C14 C15 . 1.373(4) ?
  C14 H14A .  .93 ?
  C15 C16 . 1.379(4) ?
  C15 C18 . 1.515(4) ?
  C16 C17 . 1.378(3) ?
  C16 H16A .  .93 ?
  C17 H17A .  .93 ?
  C18 H18A .  .96 ?
  C18 H18B .  .96 ?
  C18 H18C .  .96 ?
_cod_database_code 2200883