#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011648.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_2011648
loop_
_publ_author_name
'Lynch, Daniel E.'
'McClenaghan, Ian'
_publ_section_title
;
Ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e586
_journal_page_last               e586
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C12 H12 N2 O2 S'
_chemical_formula_weight         248.30
_chemical_melting_point          444.5(15)
_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                90.00
_cell_angle_beta                 97.2427(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3124(2)
_cell_length_b                   8.6888(3)
_cell_length_c                   13.3156(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1183.59(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.393
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '443-446 K' was changed to
'444.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011648
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 .24807(3) .18693(4) .84455(2) .02280(13) Uani d . 1 . . S
C2 .13295(13) .09723(16) .90882(10) .0218(3) Uani d . 1 . . C
N21 .07800(13) -.03581(15) .87752(10) .0282(3) Uani d . 1 . . N
H21 .021(2) -.078(3) .9142(15) .045(5) Uiso d . 1 . . H
H22 .0804(18) -.064(2) .8175(15) .036(5) Uiso d . 1 . . H
N3 .11005(11) .16755(13) .99316(8) .0211(3) Uani d . 1 . . N
C4 .26216(13) .33128(15) .93581(10) .0203(3) Uani d . 1 . . C
C41 .33249(12) .46830(16) .91062(9) .0212(3) Uani d . 1 . . C
O40 .39483(10) .47402(13) .83881(7) .0295(3) Uani d . 1 . . O
O41 .31899(10) .58702(12) .97100(8) .0286(2) Uani d . 1 . . O
C42 .38210(15) .73012(18) .94991(11) .0290(3) Uani d . 1 . . C
H421 .3399 .7754 .8858 .036 Uiso calc R 1 . . H
H422 .4757 .7126 .9440 .036 Uiso calc R 1 . . H
C43 .36748(19) .83485(19) 1.03686(13) .0378(4) Uani d . 1 . . C
H431 .2748 .8440 1.0453 .047 Uiso calc R 1 . . H
H432 .4024 .9367 1.0235 .047 Uiso calc R 1 . . H
H433 .4157 .7925 1.0988 .047 Uiso calc R 1 . . H
C5 .18140(12) .30015(15) 1.00820(9) .0187(3) Uani d . 1 . . C
C51 .16088(13) .39469(15) 1.09692(9) .0195(3) Uani d . 1 . . C
C52 .26394(13) .46232(17) 1.15876(9) .0239(3) Uani d . 1 . . C
H52 .3512 .4457 1.1454 .030 Uiso calc R 1 . . H
C53 .24025(15) .55370(19) 1.23964(11) .0303(3) Uani d . 1 . . C
H53 .3111 .6010 1.2808 .038 Uiso calc R 1 . . H
C54 .11377(15) .57624(19) 1.26067(11) .0309(3) Uani d . 1 . . C
H54 .0976 .6401 1.3157 .039 Uiso calc R 1 . . H
C55 .01093(14) .50597(18) 1.20168(10) .0267(3) Uani d . 1 . . C
H55 -.0758 .5197 1.2171 .033 Uiso calc R 1 . . H
C56 .03374(13) .41541(16) 1.11991(10) .0225(3) Uani d . 1 . . C
H56 -.0374 .3674 1.0795 .028 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 .0254(2) .0238(2) .02088(19) -.00260(12) .00964(13) -.00198(12)
C2 .0227(7) .0233(7) .0202(6) -.0009(5) .0056(5) .0008(5)
N21 .0367(7) .0279(7) .0222(6) -.0103(5) .0119(5) -.0061(5)
N3 .0230(6) .0223(6) .0190(5) -.0028(4) .0061(4) -.0007(4)
C4 .0211(7) .0221(7) .0183(6) -.0008(5) .0047(5) -.0007(5)
C41 .0187(6) .0251(7) .0199(6) -.0013(5) .0033(5) .0014(5)
O40 .0345(6) .0313(6) .0256(5) -.0049(4) .0149(4) .0012(4)
O41 .0357(6) .0228(5) .0300(5) -.0098(4) .0149(4) -.0028(4)
C42 .0337(8) .0230(7) .0309(7) -.0083(6) .0068(6) .0033(6)
C43 .0485(10) .0276(8) .0373(9) -.0093(7) .0050(7) -.0040(7)
C5 .0177(6) .0208(7) .0179(6) -.0002(5) .0030(5) .0018(5)
C51 .0228(7) .0188(6) .0175(6) -.0004(5) .0055(5) .0027(5)
C52 .0221(7) .0284(8) .0215(6) -.0014(5) .0045(5) -.0007(5)
C53 .0322(8) .0342(8) .0243(7) -.0038(6) .0030(5) -.0064(6)
C54 .0402(8) .0308(8) .0231(7) .0022(6) .0094(6) -.0048(6)
C55 .0264(7) .0297(8) .0258(7) .0048(6) .0108(5) .0019(6)
C56 .0228(7) .0234(7) .0216(6) .0000(5) .0045(5) .0026(5)
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 C2 . 1.7336(14) ?
S1 C4 . 1.7396(13) ?
C2 N3 . 1.3256(17) ?
C2 N21 . 1.3310(19) ?
N21 H21 . .89(2) ?
N21 H22 . .838(19) ?
N3 C5 . 1.3681(18) ?
C4 C5 . 1.3779(18) ?
C4 C41 . 1.4550(19) ?
C41 O40 . 1.2188(16) ?
C41 O41 . 1.3259(17) ?
O41 C42 . 1.4472(17) ?
C42 C43 . 1.495(2) ?
C42 H421 . .9900 ?
C42 H422 . .9900 ?
C43 H431 . .9800 ?
C43 H432 . .9800 ?
C43 H433 . .9800 ?
C5 C51 . 1.4758(18) ?
C51 C52 . 1.3900(18) ?
C51 C56 . 1.3952(19) ?
C52 C53 . 1.384(2) ?
C52 H52 . .9500 ?
C53 C54 . 1.382(2) ?
C53 H53 . .9500 ?
C54 C55 . 1.380(2) ?
C54 H54 . .9500 ?
C55 C56 . 1.387(2) ?
C55 H55 . .9500 ?
C56 H56 . .9500 ?