#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010626.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_2010626
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  227
_journal_page_last  228
_publ_section_title
;
(1R,2S)-2-[N-Methyl-N-(4-toluenesulfonyl)amino]-1-phenylpropan-1-ol
;
loop_
_publ_author_name
  'Chinnakali, Kandasamy'
  'Shanmuga Sundara Raj, S.'
  'Fun, Hoong-Kun'
  'Sriraghavan, Kamaraj'
  'Ramakrishnan, Vayalakkavoor T.'
_chemical_formula_sum  'C17 H21 N O3 S'
_chemical_formula_weight  319.41
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
_symmetry_space_group_name_Hall  'P 2y1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  6.0272(2)
_cell_length_b  18.6624(8)
_cell_length_c  7.3642(3)
_cell_angle_alpha  90.00
_cell_angle_beta  98.1480(10)
_cell_angle_gamma  90.00
_cell_volume  819.98(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.294
_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  .71634(9)  .52841(3)  .16550(6)  .03538(14) Uani d . 1 . . S
  N1  .6812(3)  .53064(12)  .38077(19)  .0332(3) Uani d . 1 . . N
  O1  .5257(4)  .49339(10)  .0678(2)  .0560(5) Uani d . 1 . . O
  O2  .9365(3)  .50049(10)  .1579(2)  .0492(4) Uani d . 1 . . O
  O3 1.0979(3)  .50374(11)  .7841(2)  .0617(6) Uani d . 1 . . O
  H3B 1.0922  .5042  .8947  .093 Uiso calc R 1 . . H
  C1  .7120(4)  .61742(11)  .0817(3)  .0341(5) Uani d . 1 . . C
  C2  .9060(4)  .65819(14)  .1082(3)  .0457(6) Uani d . 1 . . C
  H2A 1.0395  .6387  .1662  .055 Uiso calc R 1 . . H
  C3  .8984(6)  .72823(15)  .0473(4)  .0578(7) Uani d . 1 . . C
  H3A 1.0285  .7557  .0650  .069 Uiso calc R 1 . . H
  C4  .7016(6)  .75878(14)  -.0397(3)  .0549(7) Uani d . 1 . . C
  C5  .5118(6)  .71686(16)  -.0663(4)  .0581(7) Uani d . 1 . . C
  H5A  .3791  .7362  -.1262  .070 Uiso calc R 1 . . H
  C6  .5137(5)  .64620(15)  -.0058(3)  .0463(6) Uani d . 1 . . C
  H6A  .3836  .6188  -.0238  .056 Uiso calc R 1 . . H
  C7  .6968(9)  .83623(17)  -.1010(5)  .0926(13) Uani d . 1 . . C
  H7A  .8437  .8566  -.0714  .139 Uiso calc PR  .50 . . H
  H7B  .5927  .8625  -.0393  .139 Uiso calc PR  .50 . . H
  H7C  .6510  .8387  -.2311  .139 Uiso calc PR  .50 . . H
  H7D  .5479  .8486  -.1565  .139 Uiso calc PR  .50 . . H
  H7E  .7989  .8427  -.1885  .139 Uiso calc PR  .50 . . H
  H7F  .7406  .8666  .0032  .139 Uiso calc PR  .50 . . H
  C8  .4563(5)  .54798(18)  .4198(4)  .0591(8) Uani d . 1 . . C
  H8A  .4552  .5477  .5500  .089 Uiso calc R 1 . . H
  H8B  .3519  .5130  .3631  .089 Uiso calc R 1 . . H
  H8C  .4141  .5946  .3719  .089 Uiso calc R 1 . . H
  C9  .8738(4)  .54664(11)  .5219(3)  .0337(5) Uani d . 1 . . C
  H9A 1.0101  .5374  .4673  .040 Uiso calc R 1 . . H
  C10  .8826(6)  .62448(14)  .5843(4)  .0595(8) Uani d . 1 . . C
  H10A  .8804  .6553  .4797  .089 Uiso calc R 1 . . H
  H10B 1.0178  .6326  .6677  .089 Uiso calc R 1 . . H
  H10C  .7552  .6347  .6449  .089 Uiso calc R 1 . . H
  C11  .8771(4)  .49567(13)  .6867(3)  .0396(5) Uani d . 1 . . C
  H11A  .7686  .5126  .7643  .048 Uiso calc R 1 . . H
  C12  .8253(4)  .41887(13)  .6347(3)  .0387(5) Uani d . 1 . . C
  C13  .6351(5)  .38624(15)  .6823(4)  .0522(6) Uani d . 1 . . C
  H13A  .5402  .4118  .7476  .063 Uiso calc R 1 . . H
  C14  .5852(6)  .31557(16)  .6332(4)  .0613(8) Uani d . 1 . . C
  H14A  .4587  .2938  .6675  .074 Uiso calc R 1 . . H
  C15  .7223(6)  .27767(15)  .5340(4)  .0630(8) Uani d . 1 . . C
  H15A  .6873  .2306  .4994  .076 Uiso calc R 1 . . H
  C16  .9115(6)  .30947(15)  .4861(4)  .0618(8) Uani d . 1 . . C
  H16A 1.0047  .2836  .4197  .074 Uiso calc R 1 . . H
  C17  .9643(5)  .37935(15)  .5355(4)  .0516(6) Uani d . 1 . . C
  H17B 1.0930  .4003  .5026  .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  .0435(3)  .0380(2)  .0233(2)  .0017(3)  .00025(16)  -.0016(2)
  N1  .0292(8)  .0437(8)  .0267(6)  .0019(9)  .0037(6)  .0023(8)
  O1  .0702(13)  .0519(10)  .0397(8)  -.0153(9)  -.0142(8)  -.0032(7)
  O2  .0612(12)  .0588(9)  .0293(7)  .0238(9)  .0118(7)  .0017(6)
  O3  .0586(12)  .0873(14)  .0333(8)  -.0071(10)  -.0142(7)  -.0011(8)
  C1  .0379(12)  .0407(11)  .0237(9)  .0027(9)  .0044(8)  .0045(8)
  C2  .0404(14)  .0582(15)  .0371(11)  -.0044(11)  .0007(9)  .0048(10)
  C3  .076(2)  .0558(16)  .0424(13)  -.0187(15)  .0119(12)  .0002(11)
  C4  .089(2)  .0414(13)  .0384(12)  .0064(14)  .0223(13)  .0007(10)
  C5  .0650(19)  .0614(17)  .0484(14)  .0228(15)  .0103(13)  .0140(12)
  C6  .0402(13)  .0574(15)  .0404(12)  .0045(11)  .0031(9)  .0080(10)
  C7  .165(4)  .0467(17)  .072(2)  .012(2)  .037(2)  .0089(15)
  C8  .0387(14)  .086(2)  .0552(14)  .0092(13)  .0138(11)  .0106(13)
  C9  .0334(11)  .0430(12)  .0252(9)  -.0039(8)  .0056(7)  -.0026(7)
  C10  .094(2)  .0464(14)  .0378(13)  -.0163(15)  .0085(14)  -.0067(11)
  C11  .0462(14)  .0505(12)  .0220(8)  -.0013(11)  .0043(8)  .0009(9)
  C12  .0461(14)  .0442(12)  .0254(10)  .0048(10)  .0041(9)  .0103(9)
  C13  .0533(16)  .0621(16)  .0424(13)  -.0019(13)  .0113(11)  .0046(11)
  C14  .065(2)  .0617(17)  .0564(16)  -.0144(14)  .0045(14)  .0138(13)
  C15  .089(2)  .0410(14)  .0569(16)  -.0043(14)  .0019(15)  .0045(12)
  C16  .075(2)  .0485(15)  .0647(17)  .0131(14)  .0193(15)  .0051(12)
  C17  .0554(17)  .0483(14)  .0532(14)  .0079(12)  .0158(12)  .0073(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 O1 . 1.425(2) y
  S1 O2 . 1.434(2) y
  S1 N1 . 1.6290(10)
  y
  S1 C1 . 1.771(2) y
  N1 C8 . 1.461(3) y
  N1 C9 . 1.475(3) y
  O3 C11 . 1.427(3) y
  O3 H3B .  .8200 ?
  C1 C6 . 1.383(3) ?
  C1 C2 . 1.386(3) ?
  C2 C3 . 1.381(4) ?
  C2 H2A .  .9300 ?
  C3 C4 . 1.388(4) ?
  C3 H3A .  .9300 ?
  C4 C5 . 1.377(5) ?
  C4 C7 . 1.513(4) ?
  C5 C6 . 1.391(4) ?
  C5 H5A .  .9300 ?
  C6 H6A .  .9300 ?
  C7 H7A .  .9600 ?
  C7 H7B .  .9600 ?
  C7 H7C .  .9600 ?
  C7 H7D .  .9600 ?
  C7 H7E .  .9600 ?
  C7 H7F .  .9600 ?
  C8 H8A .  .9600 ?
  C8 H8B .  .9600 ?
  C8 H8C .  .9600 ?
  C9 C10 . 1.522(3) ?
  C9 C11 . 1.540(3) y
  C9 H9A .  .9800 ?
  C10 H10A .  .9600 ?
  C10 H10B .  .9600 ?
  C10 H10C .  .9600 ?
  C11 C12 . 1.505(3) y
  C11 H11A .  .9800 ?
  C12 C13 . 1.386(4) ?
  C12 C17 . 1.398(3) ?
  C13 C14 . 1.389(4) ?
  C13 H13A .  .9300 ?
  C14 C15 . 1.374(5) ?
  C14 H14A .  .9300 ?
  C15 C16 . 1.375(4) ?
  C15 H15A .  .9300 ?
  C16 C17 . 1.379(4) ?
  C16 H16A .  .9300 ?
  C17 H17B .  .9300 ?