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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001887.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001887
loop_
_publ_author_name
'Rivero, B. E.'
'Bianchet, M. A.'
'Bravo, R. D.'
_publ_section_title
;
 Structure of 6-chloro-3,4-dihydro-1H-2,3-benzothiazine
 2,2-dioxide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              546
_journal_page_last               548
_journal_paper_doi               10.1107/S0108270192007042
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H8 Cl N O2 S'
_chemical_formula_weight         217.68
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.00(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.860(2)
_cell_length_b                   9.849(9)
_cell_length_c                   9.360(3)
_cell_volume                     921.6(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.594
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             448
_cod_data_source_file            gr0195.cif
_cod_data_source_block           gr0195_structure_1_of_1
_cod_original_cell_volume        921.0(10)
_cod_original_formula_sum        'C8 H8 Cl1 N1 O2 S1'
_cod_database_code               2001887
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .6312(3) .7009(4) .2116(4)
S(2) .49760(10) .59730(10) .20670(10)
O(1) .4000(3) .5872(3) .0513(3)
O(2) .4551(3) .6401(3) .3259(3)
N(3) .5681(3) .4509(3) .2555(4)
C(4) .6783(4) .4451(4) .4096(4)
C(5) .8900(4) .5523(4) .5848(4)
C(6) .9765(4) .6600(5) .6333(4)
C(7) .9530(4) .7774(6) .5537(5)
C(8) .8392(4) .7895(4) .4199(5)
C(9) .7500(4) .6835(4) .3641(4)
C(10) .7747(3) .5633(4) .4492(4)
Cl(1) 1.12280(10) .6411(2) .80180(10)
H(11) .6031(3) .7941(4) .2005(4)
H(12) .6566(3) .6763(4) .1277(4)
H(31) .583(5) .415(4) .178(5)
H(41) .6398(4) .4414(4) .4861(4)
H(42) .7283(4) .3635(4) .4148(4)
H(51) .9088(4) .4696(4) .6437(4)
H(71) 1.0143(4) .8520(6) .5899(5)
H(81) .8215(4) .8736(4) .3637(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) S(2) 1.760(4)
S(2) O(1) 1.430(2)
S(2) N(3) 1.613(4)
N(3) H(31) 0.88(5)
C(5) C(10) 1.396(4)
C(9) C(10) 1.393(5)
C(7) C(8) 1.379(6)
C(6) Cl(1) 1.757(3)
C(1) C(9) 1.515(4)
S(2) O(2) 1.428(4)
N(3) C(4) 1.472(4)
C(4) C(10) 1.512(5)
C(6) C(7) 1.345(7)
C(5) C(6) 1.371(6)
C(8) C(9) 1.381(5)
