#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/28/2012869.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_2012869
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o447
_journal_page_last  o449
_publ_section_title
;
E,E- and Z,E-Thiazol-5-yl-penta-2,4-dienones
;
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_[local]_cod_cif_authors_sg_H-M  'P c'
loop_
_publ_author_name
  'Breydo, Leonid'
  'Barnes, Charles L.'
  'Gates, Kent S.'
_chemical_formula_moiety  'C14 H16 N2 O3 S'
_chemical_formula_sum  'C14 H16 N2 O3 S'
_chemical_formula_weight  292.35
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
_cell_length_a  10.0780(10)
_cell_length_b  8.8820(10)
_cell_length_c  8.5120(10)
_cell_angle_alpha  90
_cell_angle_beta  109.890(10)
_cell_angle_gamma  90
_cell_volume  716.50(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.355
_diffrn_ambient_temperature  173(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 0.51970(6) 0.85254(6) 1.15002(7) 0.04036(15) Uani d . 1 . . S
  O1 0.04934(15) 0.86575(15) 1.08613(18) 0.0329(3) Uani d . 1 . . O
  O2 -0.13676(15) 0.68768(17) 0.67895(19) 0.0363(4) Uani d . 1 . . O
  O3 -0.25950(17) 0.5626(2) 0.4443(2) 0.0533(5) Uani d . 1 . . O
  N1 0.30161(17) 0.78224(18) 0.9008(2) 0.0267(4) Uani d . 1 . . N
  N2 0.12174(17) 1.01991(17) 0.9200(2) 0.0271(4) Uani d . 1 . . N
  H2 0.0982 1.0674 0.8237 0.033 Uiso calc R 1 . . H
  C1 0.3492(2) 0.8850(2) 1.0134(2) 0.0263(4) Uani d . 1 . . C
  C2 0.5246(2) 0.6898(2) 1.0447(3) 0.0347(5) Uani d . 1 . . C
  H2A 0.6031 0.6235 1.0716 0.042 Uiso calc R 1 . . H
  C3 0.4009(2) 0.6681(2) 0.9173(3) 0.0272(4) Uani d . 1 . . C
  C4 0.2678(2) 1.0248(2) 1.0305(3) 0.0287(4) Uani d . 1 . . C
  H4 0.2682 1.0290 1.1480 0.034 Uiso calc R 1 . . H
  C5 0.0214(2) 0.9456(2) 0.9595(3) 0.0263(4) Uani d . 1 . . C
  C6 -0.1287(2) 0.9748(2) 0.8473(3) 0.0310(5) Uani d . 1 . . C
  H6A -0.1289 0.9950 0.7328 0.037 Uiso calc R 1 . . H
  H6B -0.1633 1.0666 0.8868 0.037 Uiso calc R 1 . . H
  C7 -0.2317(2) 0.8452(2) 0.8399(3) 0.0327(5) Uani d . 1 . . C
  H7A -0.1898 0.7791 0.9380 0.039 Uiso calc R 1 . . H
  H7B -0.3199 0.8878 0.8479 0.039 Uiso calc R 1 . . H
  C8 -0.2675(2) 0.7514(3) 0.6841(3) 0.0373(5) Uani d . 1 . . C
  H8A -0.3341 0.6703 0.6864 0.045 Uiso calc R 1 . . H
  H8B -0.3119 0.8146 0.5841 0.045 Uiso calc R 1 . . H
  C9 -0.1486(2) 0.5900(2) 0.5522(3) 0.0376(5) Uani d . 1 . . C
  C10 -0.0128(2) 0.5205(2) 0.5669(3) 0.0366(5) Uani d . 1 . . C
  H10 -0.0114 0.4432 0.4903 0.044 Uiso calc R 1 . . H
  C11 0.1091(2) 0.5608(2) 0.6829(3) 0.0303(4) Uani d . 1 . . C
  H11 0.1073 0.6405 0.7565 0.036 Uiso calc R 1 . . H
  C12 0.2439(2) 0.4907(2) 0.7037(3) 0.0328(5) Uani d . 1 . . C
  H12 0.2430 0.4047 0.6370 0.039 Uiso calc R 1 . . H
  C13 0.3699(2) 0.5361(2) 0.8085(3) 0.0317(5) Uani d . 1 . . C
  H13 0.4484 0.4751 0.8124 0.038 Uiso calc R 1 . . H
  C14 0.3365(2) 1.1680(2) 0.9974(3) 0.0379(5) Uani d . 1 . . C
  H14A 0.2834 1.2556 1.0137 0.057 Uiso calc R 1 . . H
  H14B 0.3365 1.1671 0.8823 0.057 Uiso calc R 1 . . H
  H14C 0.4338 1.1737 1.0750 0.057 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 0.0263(3) 0.0413(3) 0.0438(3) 0.0004(2) -0.0008(2) -0.0080(3)
  O1 0.0383(8) 0.0337(8) 0.0250(8) -0.0008(6) 0.0085(7) 0.0017(6)
  O2 0.0263(8) 0.0388(8) 0.0397(9) 0.0023(6) 0.0057(7) -0.0088(7)
  O3 0.0357(9) 0.0624(11) 0.0535(12) -0.0078(8) 0.0044(8) -0.0188(9)
  N1 0.0275(8) 0.0237(8) 0.0280(9) 0.0004(6) 0.0083(7) 0.0011(6)
  N2 0.0306(9) 0.0260(8) 0.0242(9) 0.0018(7) 0.0084(8) 0.0009(7)
  C1 0.0270(10) 0.0274(10) 0.0236(11) -0.0022(8) 0.0071(8) 0.0022(8)
  C2 0.0262(11) 0.0330(11) 0.0443(14) 0.0037(8) 0.0113(10) 0.0011(9)
  C3 0.0262(10) 0.0257(9) 0.0326(11) 0.0018(7) 0.0139(9) 0.0035(8)
  C4 0.0305(10) 0.0299(10) 0.0247(11) -0.0001(8) 0.0081(9) -0.0022(8)
  C5 0.0314(11) 0.0234(9) 0.0251(11) 0.0037(8) 0.0107(9) -0.0029(8)
  C6 0.0311(11) 0.0294(10) 0.0336(12) 0.0064(8) 0.0125(10) 0.0043(9)
  C7 0.0255(10) 0.0351(11) 0.0395(13) 0.0061(8) 0.0136(10) 0.0057(9)
  C8 0.0224(10) 0.0387(12) 0.0472(14) 0.0015(8) 0.0071(10) -0.0002(10)
  C9 0.0362(12) 0.0328(11) 0.0408(14) -0.0078(9) 0.0092(11) -0.0055(10)
  C10 0.0401(12) 0.0308(11) 0.0392(12) -0.0037(9) 0.0140(10) -0.0085(9)
  C11 0.0352(11) 0.0240(9) 0.0337(11) -0.0003(8) 0.0142(10) -0.0035(8)
  C12 0.0414(12) 0.0237(10) 0.0364(12) 0.0014(9) 0.0170(10) -0.0044(9)
  C13 0.0335(11) 0.0254(10) 0.0397(13) 0.0059(8) 0.0170(10) 0.0009(9)
  C14 0.0369(13) 0.0289(11) 0.0475(14) -0.0050(9) 0.0138(11) -0.0073(10)
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 . 1.711(2) no
  S1 C1 . 1.740(2) no
  O1 C5 . 1.240(2) no
  O2 C9 . 1.358(3) no
  O2 C8 . 1.448(3) no
  O3 C9 . 1.205(3) yes
  N1 C1 . 1.292(3) yes
  N1 C3 . 1.397(2) no
  N2 C5 . 1.342(2) no
  N2 C4 . 1.453(2) no
  N2 H2 . 0.8800 no
  C1 C4 . 1.522(3) yes
  C2 C3 . 1.359(3) yes
  C2 H2A . 0.9500 no
  C3 C13 . 1.460(3) no
  C4 C14 . 1.520(3) no
  C4 H4 . 1.0000 no
  C5 C6 . 1.511(3) no
  C6 C7 . 1.537(3) no
  C6 H6A . 0.9900 no
  C6 H6B . 0.9900 no
  C7 C8 . 1.503(3) no
  C7 H7A . 0.9900 no
  C7 H7B . 0.9900 no
  C8 H8A . 0.9900 no
  C8 H8B . 0.9900 no
  C9 C10 . 1.467(3) yes
  C10 C11 . 1.337(3) yes
  C10 H10 . 0.9500 no
  C11 C12 . 1.449(3) yes
  C11 H11 . 0.9500 no
  C12 C13 . 1.342(3) yes
  C12 H12 . 0.9500 no
  C13 H13 . 0.9500 no
  C14 H14A . 0.9800 no
  C14 H14B . 0.9800 no
  C14 H14C . 0.9800 no
_cod_database_code 2012869