#------------------------------------------------------------------------------
#$Date: 2018-09-03 19:45:24 +0300 (Mon, 03 Sep 2018) $
#$Revision: 210358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100539.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_8100539
loop_
_publ_author_name
'Paulus, E. F.'
'Burgard, A.'
'Lang, H.-J.'
'Gerlach, U.'
_publ_section_title
;
Crystal structure of (--)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethylchroman-
4-yl]-N-methyl-ethansulfonamide hydrate, (CN)C₉OH₅(CH₃)₂(OH)
N(CH₃)SO₂C₂H₅ · 0.34H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              139
_journal_page_last               140
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C15 H20 N2 O4 S * 1/3 H2 O'
_chemical_formula_sum            'C15 H20.66 N2 O4.33 S'
_chemical_formula_weight         331.02
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.577(1)
_cell_length_b                   26.465(1)
_cell_length_c                   12.088(1)
_cell_measurement_temperature    193(2)
_cell_volume                     3383.53(12)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.300
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-09-03
;
_cod_database_code               8100539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C01 C 0.9057(2) 0.89577(8) 0.49738(19) 0.0372(5) Uani 1 8 d . . . 0
C02 C 0.8326(2) 0.84631(8) 0.47844(18) 0.0312(5) Uani 1 8 d . . . 0
C03 C 0.8016(2) 0.84005(8) 0.35563(17) 0.0281(4) Uani 1 8 d . . . 0
C04 C 0.74909(19) 0.88877(8) 0.30961(16) 0.0290(4) Uani 1 8 d . . . 0
C05 C 0.7640(2) 0.93434(8) 0.36616(17) 0.0347(5) Uani 1 8 d . . . 0
C06 C 0.7159(2) 0.97924(9) 0.3239(2) 0.0414(5) Uani 1 8 d . . . 0
C07 C 0.6550(2) 0.97987(9) 0.2236(2) 0.0413(6) Uani 1 8 d . . . 0
C08 C 0.6394(2) 0.93454(8) 0.16474(19) 0.0352(5) Uani 1 8 d . . . 0
C09 C 0.6860(2) 0.88967(8) 0.20817(17) 0.0305(4) Uani 1 8 d . . . 0
C10 C 1.0274(2) 0.89875(13) 0.4313(3) 0.0489(7) Uani 1 8 d . . . 0
C11 C 0.9306(3) 0.90335(13) 0.6196(2) 0.0520(7) Uani 1 8 d . . . 0
C12 C 0.5746(2) 0.93370(9) 0.0597(2) 0.0420(6) Uani 1 8 d . . . 0
C13 C 0.5968(2) 0.79452(10) 0.3972(2) 0.0389(5) Uani 1 8 d . . . 0
C14 C 0.8559(3) 0.70983(9) 0.3446(2) 0.0472(6) Uani 1 8 d . A 1 0
C15 C 0.7853(4) 0.68593(16) 0.4306(3) 0.0546(13) Uani 0.821(10) 8 d P A 1 0
C151 C 0.838(2) 0.6504(6) 0.318(2) 0.088(10) Uani 0.179(10) 8 d P A 2 3
H02 H 0.753(2) 0.8494(8) 0.5219(18) 0.030(5) Uiso 1 8 d . . . 0
H03 H 0.879(2) 0.8316(8) 0.3188(18) 0.024(5) Uiso 1 8 d . . . 0
H06 H 0.725(2) 1.0090(10) 0.367(2) 0.045(7) Uiso 1 8 d . . . 0
H07 H 0.620(2) 1.0107(9) 0.195(2) 0.041(7) Uiso 1 8 d . . . 0
H09 H 0.677(2) 0.8596(9) 0.167(2) 0.038(6) Uiso 1 8 d . . . 0
H101 H 1.078(3) 0.9306(12) 0.455(3) 0.069(9) Uiso 1 8 d . . . 0
H102 H 1.012(2) 0.9039(8) 0.354(2) 0.038(6) Uiso 1 8 d . . . 0
H103 H 1.081(3) 0.8680(13) 0.446(3) 0.082(11) Uiso 1 8 d . . . 0
H111 H 0.990(3) 0.8771(11) 0.644(3) 0.067(8) Uiso 1 8 d . . . 0
H112 H 0.973(3) 0.9345(12) 0.625(3) 0.075(10) Uiso 1 8 d . . . 0
H113 H 0.849(2) 0.9032(9) 0.661(2) 0.041(7) Uiso 1 8 d . . . 0
H131 H 0.539(2) 0.7730(9) 0.360(2) 0.042(7) Uiso 1 8 d . . . 0
H132 H 0.615(3) 0.7830(10) 0.471(3) 0.053(8) Uiso 1 8 d . . . 0
H133 H 0.557(3) 0.8287(12) 0.405(3) 0.063(9) Uiso 1 8 d . . . 0
H141 H 0.923(3) 0.7318(9) 0.372(2) 0.052(7) Uiso 1 8 d . B 1 0
H142 H 0.888(3) 0.6808(12) 0.284(3) 0.059(8) Uiso 1 8 d . C 1 0
H151 H 0.843(3) 0.6580(13) 0.459(3) 0.057(10) Uiso 0.821(10) 8 d P A 1 0
H152 H 0.756(3) 0.7063(15) 0.473(3) 0.058(12) Uiso 0.821(10) 8 d P A 1 0
H153 H 0.721(5) 0.663(2) 0.393(5) 0.105(17) Uiso 0.821(10) 8 d P A 1 0
H2 H 0.883(3) 0.7942(12) 0.576(3) 0.064(9) Uiso 1 8 d . . . 0
N1 N 0.5252(2) 0.93206(9) -0.02435(19) 0.0584(6) Uani 1 8 d . . . 0
N2 N 0.71545(16) 0.79773(6) 0.33397(15) 0.0302(4) Uani 1 8 d . A . 0
O1 O 0.82267(16) 0.93729(6) 0.46656(13) 0.0416(4) Uani 1 8 d . . . 0
O2 O 0.90495(16) 0.80402(6) 0.51033(14) 0.0420(4) Uani 1 8 d . . . 0
O3 O 0.65345(15) 0.72314(6) 0.22648(14) 0.0441(4) Uani 1 8 d . A . 0
O4 O 0.84851(16) 0.77001(7) 0.17757(14) 0.0500(5) Uani 1 8 d . A . 0
S1 S 0.76488(5) 0.75042(2) 0.26067(4) 0.03486(15) Uani 1 8 d . . . 0
O01 O 0.5000 0.8923(2) -0.2500 0.288(11) Uani 0.679(15) 4 d SP . . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C01 O1 1.455(3) . ?
C01 C11 1.514(3) . ?
C01 C10 1.517(4) . ?
C01 C02 1.537(3) . ?
C02 O2 1.409(3) . ?
C02 C03 1.529(3) . ?
C02 H02 0.99(2) . ?
C03 N2 1.467(3) . ?
C03 C04 1.510(3) . ?
C03 H03 0.96(2) . ?
C04 C05 1.395(3) . ?
C04 C09 1.396(3) . ?
C05 O1 1.365(3) . ?
C05 C06 1.390(3) . ?
C06 C07 1.373(3) . ?
C06 H06 0.95(3) . ?
C07 C08 1.405(3) . ?
C07 H07 0.96(2) . ?
C08 C09 1.389(3) . ?
C08 C12 1.443(3) . ?
C09 H09 0.94(3) . ?
C10 H101 1.04(3) . ?
C10 H102 0.96(3) . ?
C10 H103 1.01(4) . ?
C11 H111 0.98(3) . ?
C11 H112 0.94(3) . ?
C11 H113 0.99(3) . ?
C12 N1 1.143(3) . ?
C13 N2 1.472(3) . ?
C13 H131 0.95(3) . ?
C13 H132 0.96(3) . ?
C13 H133 1.00(3) . ?
C14 C15 1.428(5) . ?
C14 S1 1.764(3) . ?
C14 H141 0.98(3) . ?
C14 H142 1.12(3) . ?
C15 H151 1.02(4) . ?
C15 H152 0.81(4) . ?
C15 H153 1.02(6) . ?
C151 H142 1.04(3) . ?
C151 H153 1.57(5) . ?
N2 S1 1.6205(17) . ?
O2 H2 0.87(3) . ?
O3 S1 1.4426(16) . ?
O4 S1 1.4353(18) . ?
