#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000622.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_2000622
loop_
_publ_author_name
'Muir, J. A.'
'Cox, O.'
'Bernard, L. A.'
'Muir, M. M.'
_publ_section_title
;
 Structure of a twisted styrylbenzothiazole,
 2-(\a-acetoxy-2-chloro-5-nitrostyryl)benzothiazole
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1677
_journal_page_last               1679
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C17 H11 Cl N2 O4 S'
_[local]_cod_chemical_formula_sum_orig 'C17 H11 Cl1 N2 O4 S1'
_chemical_formula_weight         374.81
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.97(4)
_cell_angle_beta                 102.26(3)
_cell_angle_gamma                76.74(4)
_cell_formula_units_Z            2
_cell_length_a                   9.762(4)
_cell_length_b                   10.689(5)
_cell_length_c                   8.387(3)
_cell_volume                     830.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.372
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_F_000             384
_[local]_cod_data_source_file    st0564.cif
_[local]_cod_data_source_block   st0564a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 .16563(7) .44966(6) .89707(8)
Cl1 .19749(8) 1.03661(8) .75700(10)
O1 -.0628(2) .6719(2) .7878(2)
O2 .0108(2) .6539(2) .5487(2)
O3 -.5051(3) 1.1484(3) .6192(4)
O4 -.4589(3) 1.0034(3) .7877(4)
N1 .2766(2) .6346(2) 1.0657(3)
N2 -.4220(3) 1.0697(3) .7041(4)
C1 .1706(2) .6117(2) .9531(3)
C2 .3233(2) .4078(2) 1.0372(3)
C3 .4027(3) .2866(3) 1.0758(3)
C4 .5247(3) .2793(3) 1.1951(4)
C5 .5669(3) .3901(3) 1.2743(4)
C6 .4892(3) .5104(3) 1.2374(3)
C7 .3652(3) .5205(2) 1.1163(3)
C8 .0618(2) .7126(2) .8701(3)
C9 .0770(3) .8330(3) .8728(3)
C10 -.0272(3) .9404(2) .7948(3)
C11 .0167(3) 1.0391(3) .7371(3)
C12 -.0794(3) 1.1407(3) .6626(4)
C13 -.2238(3) 1.1496(3) .6466(4)
C14 -.2683(3) 1.0558(3) .7085(3)
C15 -.1746(3) .9526(3) .7809(3)
C16 -.0803(3) .6493(2) .6209(3)
C17 -.2230(3) .6182(3) .5535(4)
H3 .373 .211 1.022
H4 .581 .197 1.223
H5 .651 .383 1.357
H6 .519 .586 1.293
H9 .166 .852 .931
H12 -.045 1.205 .622
H13 -.292 1.218 .594
H15 -.210 .890 .821
H17 -.235 .603 .438
H18 -.230 .544 .600
H19 -.296 .689 .580
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C11 1.732(3)
S1 C1 1.748(3)
S1 C2 1.731(2)
O1 C8 1.400(3)
O1 C16 1.372(3)
O2 C16 1.189(4)
C16 C17 1.485(4)
C1 C8 1.455(3)
C9 C10 1.464(3)
C8 C9 1.326(4)
N2 C14 1.466(4)
N1 C1 1.291(3)
N1 C7 1.380(3)
_cod_database_code 2000622