#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004865.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_2004865
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1239
_journal_page_last    	1241
_publ_section_title
;
[3-(4-Chlorophenyl)-5-methylthio-4,5-dihydro-5-isoxazolyl]acetonitrile
;
_chemical_formula_sum    	'C12 H11 Cl N2 O1 S'
_chemical_formula_analytical    	?
_chemical_formula_weight    	266.74
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	14.157(9)
_cell_length_b    	9.891(6)
_cell_length_c    	9.312(6)
_cell_angle_alpha    	90.
_cell_angle_beta    	106.85(5)
_cell_angle_gamma    	90.
_cell_volume    	1247.9(14)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.420
_cell_measurement_temperature    	210(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl1 1 0.50564(3) 1.05307(6) -0.82771(5) 0.0505(2)
S1 1 0.76711(3) 0.95491(4) 0.18839(5) 0.0359(2)
O1 1 0.86082(8) 1.09164(11) 0.02141(12) 0.0336(3)
N1 1 0.80618(10) 1.12682(13) -0.12658(14) 0.0331(3)
N2 1 0.92218(11) 0.6395(2) 0.1991(2) 0.0495(4)
C1 1 0.57869(12) 1.0458(2) -0.6416(2) 0.0369(4)
C2 1 0.59545(12) 0.9228(2) -0.5713(2) 0.0392(4)
H2 1 0.56806(12) 0.8437(2) -0.6227(2) 0.047
C3 1 0.65336(12) 0.9165(2) -0.4232(2) 0.0365(4)
H3 1 0.66483(12) 0.8326(2) -0.3737(2) 0.044
C4 1 0.69457(11) 1.0330(2) -0.3472(2) 0.0304(3)
C5 1 0.67570(12) 1.1566(2) -0.4220(2) 0.0377(4)
H5 1 0.70272(12) 1.2362(2) -0.3715(2) 0.045
C6 1 0.61792(13) 1.1633(2) -0.5688(2) 0.0406(4)
H6 1 0.60540(13) 1.2469(2) -0.6188(2) 0.049
C7 1 0.75666(11) 1.0249(2) -0.1909(2) 0.0291(3)
C8 1 0.76964(12) 0.9013(2) -0.0948(2) 0.0324(4)
H8A 1 0.80118(12) 0.8280(2) -0.1349(2) 0.039
H8B 1 0.70651(12) 0.8694(2) -0.0840(2) 0.039
C9 1 0.83692(11) 0.95473(15) 0.0535(2) 0.0283(3)
C10 1 0.93677(11) 0.8840(2) 0.1088(2) 0.0318(4)
H10A 1 0.96769(11) 0.8817(2) 0.0274(2) 0.038
H10B 1 0.97977(11) 0.9364(2) 0.1916(2) 0.038
C11 1 0.92848(11) 0.7468(2) 0.1598(2) 0.0334(4)
C12 1 0.85166(14) 1.0292(2) 0.3512(2) 0.0473(5)
H12A 1 0.8196(4) 1.0391(13) 0.4296(6) 0.071
H12B 1 0.8720(8) 1.1174(6) 0.3255(4) 0.071
H12C 1 0.9091(5) 0.9715(7) 0.3865(9) 0.071