#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/26/2012605.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_2012605
loop_
_publ_author_name
'Gallagher, John F.'
'Coleman, Clare M.'
'O'Shea, Donal F.'
_publ_section_title
;
Ethyl 2-{[2-(3-nitrophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl}acetate:
synthesis via a microwave mediated combinatorial chemistry approach
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o139
_journal_page_last               o141
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C19 H17 N3 O4 S '
_chemical_formula_sum            'C19 H17 N3 O4 S'
_chemical_formula_weight         383.42
_chemical_melting_point          463
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.389(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5606(13)
_cell_length_b                   12.1254(9)
_cell_length_c                   14.8196(10)
_cell_measurement_temperature    292.0(10)
_cell_volume                     1810.9(3)
_diffrn_ambient_temperature      292.0(10)
_exptl_crystal_density_diffrn    1.406
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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 
;
_cod_database_code               2012605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 .18564(5) .09268(5) .55909(4) .04748(18) Uani d . 1 . . S
O1 .12588(18) -.06314(14) .38695(11) .0589(4) Uani d . 1 . . O
O2 .00941(17) .06410(15) .28649(11) .0646(5) Uani d . 1 . . O
C11 .0745(2) .11400(19) .44312(15) .0453(5) Uani d . 1 . . C
C12 .0764(2) .0267(2) .37148(15) .0443(5) Uani d . 1 . . C
C13 -.0079(4) -.0100(3) .20684(18) .0947(11) Uani d . 1 . . C
C14 -.0799(5) .0444(4) .1220(2) .1380(18) Uani d . 1 . . C
C1 .33841(19) .11568(17) .53746(13) .0357(4) Uani d . 1 . . C
N1 .34275(15) .13124(14) .44714(11) .0384(4) Uani d . 1 . . N
C2 .47011(19) .14464(16) .45516(13) .0357(4) Uani d . 1 . . C
N2 .54564(15) .13775(14) .54627(10) .0389(4) Uani d . 1 . . N
C3 .46281(19) .11972(17) .60215(13) .0361(4) Uani d . 1 . . C
C21 .52093(19) .16416(16) .37448(13) .0355(4) Uani d . 1 . . C
C22 .4301(2) .16912(16) .28463(13) .0374(5) Uani d . 1 . . C
C23 .4771(2) .18528(17) .20842(13) .0400(5) Uani d . 1 . . C
C24 .6102(2) .19680(19) .21716(15) .0476(5) Uani d . 1 . . C
C25 .6989(2) .1928(2) .30645(15) .0509(6) Uani d . 1 . . C
C26 .6554(2) .17621(18) .38473(14) .0443(5) Uani d . 1 . . C
N23 .38144(19) .18805(16) .11352(12) .0484(5) Uani d . 1 . . N
O21 .26298(16) .18710(15) .10629(10) .0619(5) Uani d . 1 . . O
O22 .42414(18) .19232(16) .04549(10) .0687(5) Uani d . 1 . . O
C31 .5123(2) .11105(16) .70503(13) .0371(4) Uani d . 1 . . C
C32 .6466(2) .1199(2) .75322(15) .0522(6) Uani d . 1 . . C
C33 .6920(2) .1111(2) .85078(15) .0610(7) Uani d . 1 . . C
C34 .6052(3) .0926(2) .90191(15) .0548(6) Uani d . 1 . . C
C35 .4727(3) .0844(2) .85609(15) .0562(6) Uani d . 1 . . C
C36 .4260(2) .0936(2) .75863(14) .0502(6) Uani d . 1 . . C
H11A -.0150 .1192 .4478 .054 Uiso calc R 1 . . H
H11B .0954 .1843 .4198 .054 Uiso calc R 1 . . H
H13A .0781 -.0329 .2025 .114 Uiso calc R 1 . . H
H13B -.0558 -.0753 .2158 .114 Uiso calc R 1 . . H
H14A -.1685 .0592 .1235 .207 Uiso calc R 1 . . H
H14B -.0830 -.0018 .0688 .207 Uiso calc R 1 . . H
H14C -.0366 .1127 .1165 .207 Uiso calc R 1 . . H
H2 .6306 .1435 .5663 .047 Uiso calc R 1 . . H
H22 .3396 .1617 .2762 .045 Uiso calc R 1 . . H
H24 .6390 .2069 .1643 .057 Uiso calc R 1 . . H
H25 .7890 .2014 .3143 .061 Uiso calc R 1 . . H
H26 .7166 .1731 .4446 .053 Uiso calc R 1 . . H
H32 .7069 .1319 .7195 .063 Uiso calc R 1 . . H
H33 .7822 .1178 .8819 .073 Uiso calc R 1 . . H
H34 .6364 .0857 .9673 .066 Uiso calc R 1 . . H
H35 .4134 .0726 .8906 .067 Uiso calc R 1 . . H
H36 .3353 .0880 .7284 .060 Uiso calc R 1 . . H
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 .0363(3) .0709(4) .0383(3) -.0029(3) .0159(2) -.0012(3)
O1 .0691(11) .0490(10) .0541(9) .0068(9) .0114(8) .0014(8)
O2 .0725(11) .0719(12) .0425(9) .0189(9) .0068(8) .0026(8)
C11 .0333(11) .0527(14) .0497(12) .0034(10) .0120(9) .0022(10)
C12 .0366(11) .0546(14) .0414(12) -.0014(10) .0110(9) .0036(10)
C13 .119(3) .107(3) .0454(15) .024(2) .0050(17) -.0149(16)
C14 .173(4) .153(4) .0558(19) .043(3) -.015(2) -.008(2)
C1 .0363(10) .0400(11) .0328(9) .0001(9) .0133(8) -.0004(8)
N1 .0359(9) .0482(10) .0319(8) -.0008(8) .0110(7) .0020(7)
C2 .0351(10) .0419(11) .0299(9) -.0014(9) .0093(8) .0014(8)
N2 .0316(8) .0548(11) .0302(8) -.0063(8) .0090(7) .0018(8)
C3 .0389(10) .0392(11) .0316(9) -.0030(9) .0126(8) -.0001(8)
C21 .0382(10) .0382(11) .0313(10) -.0002(9) .0124(8) .0030(8)
C22 .0369(10) .0426(12) .0343(10) .0024(9) .0129(8) .0028(8)
C23 .0470(12) .0426(12) .0305(10) .0074(10) .0114(9) .0068(9)
C24 .0517(13) .0562(14) .0425(12) .0044(11) .0253(10) .0123(10)
C25 .0390(11) .0668(16) .0508(13) -.0020(11) .0193(10) .0096(12)
C26 .0399(11) .0567(14) .0348(10) -.0039(10) .0088(9) .0042(10)
N23 .0563(12) .0564(12) .0325(9) .0135(9) .0131(8) .0062(8)
O21 .0502(10) .0885(14) .0418(9) .0135(9) .0058(7) .0090(8)
O22 .0795(12) .0984(14) .0324(8) .0168(11) .0232(8) .0084(9)
C31 .0440(11) .0367(11) .0311(9) -.0001(9) .0119(8) .0001(8)
C32 .0463(13) .0725(17) .0371(11) -.0034(12) .0114(10) .0023(11)
C33 .0527(14) .0831(19) .0393(12) -.0013(13) .0018(10) .0004(12)
C34 .0726(17) .0595(15) .0291(10) .0036(13) .0102(11) -.0010(10)
C35 .0682(16) .0701(17) .0363(11) -.0018(13) .0247(11) .0007(11)
C36 .0473(12) .0700(16) .0357(11) -.0007(12) .0163(9) .0004(11)
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
S1 C1 . 1.759(2) yes
S1 C11 . 1.787(2) yes
O1 C12 . 1.201(3) yes
O2 C12 . 1.326(3) yes
O2 C13 . 1.451(3) yes
N1 C1 . 1.366(2) yes
N1 C2 . 1.324(2) yes
N2 C2 . 1.350(2) yes
N2 C3 . 1.390(2) yes
C1 C3 . 1.376(3) yes
C2 C21 . 1.469(3) yes
C3 C31 . 1.460(3) yes
C11 C12 . 1.503(3) yes
C13 C14 . 1.422(4) yes
C21 C22 . 1.391(3) ?
C21 C26 . 1.390(3) ?
C22 C23 . 1.377(3) ?
C23 C24 . 1.379(3) ?
C23 N23 . 1.467(3) ?
C24 C25 . 1.375(3) ?
C25 C26 . 1.384(3) ?
N23 O22 . 1.222(2) ?
N23 O21 . 1.223(2) ?
C31 C32 . 1.388(3) ?
C31 C36 . 1.393(3) ?
C32 C33 . 1.385(3) ?
C33 C34 . 1.371(3) ?
C34 C35 . 1.364(3) ?
C35 C36 . 1.384(3) ?
N2 H2 . .8600 ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C13 H13A . .9700 ?
C13 H13B . .9700 ?
C14 H14A . .9600 ?
C14 H14B . .9600 ?
C14 H14C . .9600 ?
C22 H22 . .9300 ?
C24 H24 . .9300 ?
C25 H25 . .9300 ?
C26 H26 . .9300 ?
C32 H32 . .9300 ?
C33 H33 . .9300 ?
C34 H34 . .9300 ?
C35 H35 . .9300 ?
C36 H36 . .9300 ?