#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008309.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_2008309
loop_
_publ_author_name
'Kumaradhas, P.'
'Kalyanam, N.'
'Ravikumar, K.'
'Chandra Mohan, K.'
'Sridhar, M.A.'
'Shashidhara Prasad, J.'
'Nirmala, K.A.'
_publ_section_title
;
(+)-cis-3-Hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-
1,5-benzothiazepine 1-oxide
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              614
_journal_page_last               615
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C16 H15 N O4 S'
_chemical_formula_sum            'C16 H15 N O4 S'
_chemical_formula_weight         317.35
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6980(10)
_cell_length_b                   7.1710(10)
_cell_length_c                   30.604(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1470.0(4)
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      1.423(3)
_refine_ls_R_factor_obs          0.0438
_refine_ls_wR_factor_obs         0.0897
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008309
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
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
C(1) 0.042(3) 0.039(3) 0.036(2) 0.008(3) 0.009(2) 0.003(2)
C(2) 0.032(2) 0.037(3) 0.034(2) 0.003(2) -0.001(2) 0.001(2)
C(3) 0.035(3) 0.032(3) 0.035(2) 0.004(2) 0.000(2) 0.001(2)
C(4) 0.047(3) 0.036(3) 0.044(3) 0.000(3) -0.011(2) 0.000(2)
C(5) 0.072(4) 0.044(3) 0.034(3) 0.003(3) -0.003(3) 0.001(2)
C(6) 0.064(4) 0.052(3) 0.031(3) 0.008(3) 0.012(2) 0.008(2)
C(9) 0.031(2) 0.038(3) 0.030(2) 0.008(3) 0.000(2) 0.002(2)
C(10) 0.032(2) 0.038(3) 0.032(2) -0.002(3) 0.002(2) -0.003(2)
C(11) 0.037(3) 0.045(3) 0.032(2) 0.011(3) 0.007(2) 0.002(2)
C(12) 0.046(3) 0.047(3) 0.033(2) 0.007(3) -0.001(2) 0.008(2)
C(13) 0.048(3) 0.035(3) 0.029(2) -0.003(3) 0.005(2) -0.003(2)
C(14) 0.048(3) 0.056(3) 0.036(3) 0.018(3) 0.004(2) -0.005(3)
C(15) 0.038(3) 0.061(4) 0.036(3) 0.014(3) -0.008(2) -0.005(3)
C(17) 0.089(4) 0.072(4) 0.041(3) 0.023(4) 0.005(3) -0.014(3)
C(18) 0.034(3) 0.038(3) 0.026(2) 0.001(2) 0.001(2) 0.002(2)
C(20) 0.031(3) 0.045(3) 0.035(3) -0.004(2) 0.001(2) 0.000(2)
N(22) 0.031(2) 0.047(3) 0.037(2) 0.004(2) 0.002(2) 0.005(2)
O(8) 0.032(2) 0.055(2) 0.052(2) -0.010(2) -0.006(2) 0.009(2)
O(16) 0.062(2) 0.059(2) 0.029(2) 0.016(2) 0.001(2) -0.003(2)
O(19) 0.050(2) 0.040(2) 0.054(2) -0.002(2) -0.001(2) 0.013(2)
O(21) 0.042(2) 0.083(3) 0.047(2) -0.003(2) 0.014(2) 0.018(2)
S(7) 0.0341(6) 0.0364(6) 0.0348(6) -0.0006(7) -0.0018(5) 0.0007(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C(1) 0.3960(7) 0.0453(6) 0.75310(10) 0.0390(10) Uani d . 1 . C
H(1) 0.5286 0.0821 0.75586 0.047 Uiso calc R 1 . H
C(2) 0.2772(7) 0.0223(7) 0.78960(10) 0.0340(10) Uani d . 1 . C
C(3) 0.0779(7) -0.0290(6) 0.78620(10) 0.0340(10) Uani d . 1 . C
C(4) -0.0029(9) -0.0589(6) 0.74520(10) 0.0420(10) Uani d . 1 . C
H(4) -0.1359 -0.0941 0.74232 0.051 Uiso calc R 1 . H
C(5) 0.1153(9) -0.0363(7) 0.70830(10) 0.05000(10) Uani d . 1 . C
H(5) 0.0599 -0.0544 0.68080 0.060 Uiso calc R 1 . H
C(6) 0.3139(8) 0.0125(7) 0.71200(10) 0.0490(10) Uani d . 1 . C
H(6) 0.3926 0.0235 0.68704 0.059 Uiso calc R 1 . H
C(9) 0.3687(7) -0.1282(6) 0.87310(10) 0.0330(10) Uani d . 1 . C
H(9) 0.4970 -0.1898 0.86768 0.040 Uiso calc R 1 . H
C(10) 0.3652(7) -0.0776(7) 0.92110(10) 0.0340(10) Uani d . 1 . C
C(11) 0.5043(7) -0.1543(6) 0.94920(10) 0.0380(10) Uani d . 1 . C
H(11) 0.5998 -0.2363 0.93838 0.046 Uiso calc R 1 . H
C(12) 0.5037(7) -0.1109(7) 0.99340(10) 0.0420(10) Uani d . 1 . C
H(12) 0.5960 -0.1662 1.01207 0.051 Uiso calc R 1 . H
C(13) 0.3656(8) 0.0148(6) 1.00980(10) 0.0370(10) Uani d . 1 . C
C(14) 0.2238(7) 0.0915(8) 0.98240(10) 0.0470(10) Uani d . 1 . C
H(14) 0.1282 0.1730 0.99342 0.056 Uiso calc R 1 . H
C(15) 0.2252(7) 0.0457(7) 0.93840(10) 0.0450(10) Uani d . 1 . C
H(15) 0.1304 0.0985 0.91993 0.054 Uiso calc R 1 . H
C(17) 0.2345(9) 0.1679(8) 1.0732(2) 0.067(2) Uani d . 1 . C
H(17A) 0.2646 0.1841 1.1036 0.101 Uiso calc R 1 . H
H(17B) 0.1064 0.1091 1.0702 0.101 Uiso calc R 1 . H
H(17C) 0.2321 0.2873 1.0590 0.101 Uiso calc R 1 . H
C(18) 0.2049(6) -0.2642(6) 0.85750(10) 0.0330(10) Uani d . 1 . C
H(18) 0.2374 -0.3023 0.82756 0.039 Uiso calc R 1 . H
C(20) -0.0007(7) -0.1748(7) 0.85690(10) 0.0370(10) Uani d . 1 . C
N(22) -0.0399(6) -0.0513(6) 0.82430(10) 0.0380(10) Uani d . 1 . N
H(22) -0.1437 0.0183 0.82705 0.046 Uiso calc R 1 . H
O(8) 0.5886(4) 0.1382(5) 0.83440(10) 0.0460(10) Uani d . 1 . O
O(16) 0.3825(5) 0.0544(5) 1.05360(10) 0.0500(10) Uani d . 1 . O
O(19) 0.2059(5) -0.4247(5) 0.88390(10) 0.0480(10) Uani d . 1 . O
H(19) 0.0943 -0.4408 0.89425 0.072 Uiso calc R 1 . H
O(21) -0.1230(5) -0.2132(6) 0.88490(10) 0.0570(10) Uani d . 1 . O
S(7) 0.3732(2) 0.0945(2) 0.84201(4) 0.0351(3) Uani d . 1 . S
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
C(1) C(2) . 1.383(6) ?
C(1) C(6) . 1.393(6) ?
C(1) H(1) . 0.93 ?
C(2) C(3) . 1.388(6) ?
C(2) S(7) . 1.803(4) ?
C(3) C(4) . 1.383(6) ?
C(3) N(22) . 1.419(5) ?
C(4) C(5) . 1.387(7) ?
C(4) H(4) . 0.93 ?
C(5) C(6) . 1.380(7) ?
C(5) H(5) . 0.93 ?
C(6) H(6) . 0.93 ?
C(9) C(10) . 1.512(5) ?
C(9) C(18) . 1.544(6) ?
C(9) S(7) . 1.859(4) ?
C(9) H(9) . 0.98 ?
C(10) C(11) . 1.384(6) ?
C(10) C(15) . 1.393(6) ?
C(11) C(12) . 1.388(6) ?
C(11) H(11) . 0.93 ?
C(12) C(13) . 1.385(6) ?
C(12) H(12) . 0.93 ?
C(13) O(16) . 1.376(5) ?
C(13) C(14) . 1.380(6) ?
C(14) C(15) . 1.389(6) ?
C(14) H(14) . 0.93 ?
C(15) H(15) . 0.93 ?
C(17) O(16) . 1.416(6) ?
C(17) H(17A) . 0.96 ?
C(17) H(17B) . 0.96 ?
C(17) H(17C) . 0.96 ?
C(18) O(19) . 1.407(5) ?
C(18) C(20) . 1.519(6) ?
C(18) H(18) . 0.98 ?
C(20) O(21) . 1.218(5) ?
C(20) N(22) . 1.359(5) ?
N(22) H(22) . 0.86 ?
O(8) S(7) . 1.495(3) ?
O(19) H(19) . 0.82 ?