#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200359.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_2200359
loop_
_publ_author_name
'Zerzouf, A.'
'Salem, M.'
'Essassi, E. M.'
'Pierrot, M.'
_publ_section_title
;
Methyl (2-benzylidene-3-oxo-1,4-benzothiazin-4-yl)acetate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o498
_journal_page_last               o499
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C18 H15 N O3 S'
_chemical_formula_moiety         'C18 H15 N O3 S'
_chemical_formula_sum            'C18 H15 N O3 S'
_chemical_formula_weight         325.39
_space_group_IT_number           14
_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                90.0
_cell_angle_beta                 155.4920(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.0388(6)
_cell_length_b                   9.6511(3)
_cell_length_c                   20.9817(6)
_cell_measurement_temperature    298
_cell_volume                     1599.00(10)
_exptl_crystal_density_diffrn    1.352
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
23 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200359
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X,+Y+ 1/2,-Z+ 1/2'
'+X,-Y+ 1/2,+Z+ 1/2'
loop_
_atom_site_label
_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
S1 1.053433(12) .342800(10) .137130(12) .12506(6) Uani 1.00
O18 .63088(3) .54703(3) -.21456(3) .10888(15) Uani 1.00
O21 .29350(3) .41091(3) -.35915(3) .11597(15) Uani 1.00
O23 .55140(4) .50038(3) -.13008(3) .13792(18) Uani 1.00
N4 .68747(3) .34661(3) -.11656(3) .08213(15) Uani 1.00
C2 .92020(4) .48783(4) .03149(4) .09026(19) Uani 1.00
C3 .73651(4) .46372(4) -.10846(4) .09314(19) Uani 1.00
C5 .79921(4) .25548(3) .00846(4) .08782(18) Uani 1.00
C6 .96912(5) .24534(4) .13048(4) .10138(19) Uani 1.00
C7 1.07599(5) .15340(4) .25000(5) .1200(2) Uani 1.00
C8 1.01641(6) .06880(4) .24839(5) .1474(3) Uani 1.00
C9 .84985(5) .07912(4) .12931(5) .1505(3) Uani 1.00
C10 .74245(5) .17301(4) .01160(4) .1104(2) Uani 1.00
C11 .97168(4) .61876(4) .06645(4) .1014(2) Uani 1.00
C12 1.14406(4) .67295(4) .20209(4) .1031(2) Uani 1.00
C13 1.18065(5) .79825(4) .26207(5) .1412(2) Uani 1.00
C14 1.34378(6) .85035(5) .39766(5) .1662(3) Uani 1.00
C15 1.47099(6) .77946(5) .47211(6) .1431(3) Uani 1.00
C16 1.43584(5) .65891(5) .41105(5) .1442(3) Uani 1.00
C17 1.27340(5) .60476(4) .27703(5) .1296(2) Uani 1.00
C19 .50581(4) .33806(4) -.25318(4) .08791(19) Uani 1.00
C20 .45778(5) .42592(4) -.23635(4) .0964(2) Uani 1.00
C22 .22977(6) .48921(6) -.35787(6) .1714(3) Uani 1.00
H7 1.19309 .14961 .33454 .06647 Uiso 1.00
H8 1.08956 .00288 .32917 .07562 Uiso 1.00
H9 .80819 .02020 .12828 .07655 Uiso 1.00
H10 .62756 .18197 -.06891 .06241 Uiso 1.00
H11 .87682 .68092 -.01271 .05863 Uiso 1.00
H13 1.09047 .84869 .20769 .07099 Uiso 1.00
H14 1.36840 .93537 .43985 .080093 Uiso 1.00
H15 1.58469 .81455 .56695 .07539 Uiso 1.00
H16 1.52493 .61204 .46216 .07622 Uiso 1.00
H17 1.25024 .51975 .23580 .06937 Uiso 1.00
H19A .47758 .24310 -.26795 .05483 Uiso 1.00
H19B .44504 .36920 -.34030 .05483 Uiso 1.00
H22A .11103 .47109 -.45079 .08854 Uiso 1.00
H22B .24685 .58634 -.35125 .08854 Uiso 1.00
H22C .28896 .46210 -.27104 .08854 Uiso 1.00
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
S1 .04021(5) .04332(5) .05670(6) .01102(5) .04374(5) .01255(5)
O18 .03424(14) .04846(16) .04335(16) .01059(12) .03267(14) .01335(13)
O21 .03301(14) .06142(17) .04817(16) -.00212(13) .03505(14) -.00472(14)
O23 .04515(17) .0714(2) .05273(18) -.01135(15) .04282(17) -.01989(16)
N4 .02654(14) .03747(16) .03242(15) .00039(13) .02529(14) .00022(14)
C2 .03119(18) .03952(19) .03592(19) .00418(15) .03002(18) .00356(16)
C3 .03300(19) .03637(19) .0374(2) .00339(16) .03137(19) .00170(17)
C5 .03325(19) .03168(18) .03361(19) -.00152(15) .02965(18) -.00345(15)
C6 .0372(2) .03568(19) .0413(2) .00303(16) .0355(2) .00130(16)
C7 .0419(2) .0514(2) .0473(2) .01310(19) .0397(2) .0136(2)
C8 .0583(3) .0540(3) .0558(3) .0135(2) .0520(3) .0158(2)
C9 .0607(3) .0488(2) .0592(3) -.0018(2) .0556(3) .0013(2)
C10 .0399(2) .0444(2) .0438(2) -.00542(18) .0377(2) -.00572(19)
C11 .03584(19) .0409(2) .0404(2) .00410(16) .03399(19) .00501(17)
C12 .03836(19) .0404(2) .0406(2) .00032(16) .03590(19) .00306(17)
C13 .0515(2) .0419(2) .0607(3) -.00263(18) .0511(2) -.0011(2)
C14 .0634(3) .0500(2) .0674(3) -.0168(2) .0590(3) -.0153(2)
C15 .0452(3) .0653(3) .0573(3) -.0153(2) .0438(3) -.0098(2)
C16 .0439(2) .0618(3) .0634(3) .0013(2) .0478(2) .0047(2)
C17 .0468(2) .0483(2) .0544(2) -.00173(18) .0468(2) -.00038(19)
C19 .02806(17) .0434(2) .03322(18) -.00383(17) .02569(17) -.00434(18)
C20 .03260(18) .0408(2) .0386(2) -.00042(16) .03126(19) .00180(18)
C22 .0538(3) .0841(3) .0730(3) .0096(2) .0581(3) .0054(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 . . 1.7534(5) ?
S1 C6 . . 1.7532(11) ?
O18 C3 . . 1.2245(4) ?
O21 C20 . . 1.3330(9) ?
O21 C22 . . 1.4501(16) ?
O23 C20 . . 1.1968(5) ?
N4 C3 . . 1.3744(9) ?
N4 C5 . . 1.4231(4) ?
N4 C19 . . 1.4642(9) ?
C2 C3 . . 1.4898(5) ?
C2 C11 . . 1.3368(5) ?
C5 C6 . . 1.3990(11) ?
C5 C10 . . 1.3909(14) ?
C6 C7 . . 1.3894(5) ?
C7 C8 . . 1.3729(16) ?
C8 C9 . . 1.3748(14) ?
C9 C10 . . 1.3827(5) ?
C11 C12 . . 1.4652(5) ?
C12 C13 . . 1.3914(5) ?
C12 C17 . . 1.3868(13) ?
C13 C14 . . 1.3831(5) ?
C14 C15 . . 1.3745(17) ?
C15 C16 . . 1.3721(7) ?
C16 C17 . . 1.3853(6) ?
C19 C20 . . 1.5060(14) ?