#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012868.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_2012868
_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
;
loop_
_publ_author_name
  'Breydo, Leonid'
  'Barnes, Charles L.'
  'Gates, Kent S.'
_chemical_formula_moiety  'C16 H22 N2 O4 S'
_chemical_formula_sum  'C16 H22 N2 O4 S'
_chemical_formula_weight  338.42
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
_cell_length_a  5.207(2)
_cell_length_b  5.876(3)
_cell_length_c  15.339(7)
_cell_angle_alpha  82.210(10)
_cell_angle_beta  81.430(10)
_cell_angle_gamma  72.170(10)
_cell_volume  439.8(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.278
_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 0.87448(9) 0.75876(8) 0.47934(5) 0.03525(16) Uani d . 1 . . S
  O1 0.6765(3) 0.6049(3) 0.77640(12) 0.0341(4) Uani d . 1 . . O
  N1 0.6938(4) 0.4313(3) 0.43791(13) 0.0266(4) Uani d . 1 . . N
  C1 0.8123(4) 0.4810(4) 0.49867(16) 0.0253(4) Uani d . 1 . . C
  O2 0.4359(3) 0.4865(3) 0.68712(13) 0.0372(4) Uani d . 1 . . O
  N2 0.8903(4) 0.4308(3) 0.65545(14) 0.0304(4) Uani d . 1 . . N
  H2 1.0354 0.4565 0.6701 0.037 Uiso calc R 1 . . H
  C2 0.6438(5) 0.6189(4) 0.37076(16) 0.0282(5) Uani d . 1 . . C
  O3 -0.0892(4) 0.0388(3) 0.15064(14) 0.0439(5) Uani d . 1 . . O
  C3 0.7319(5) 0.8076(4) 0.38194(19) 0.0341(5) Uani d . 1 . . C
  H3 0.7166 0.9472 0.3414 0.041 Uiso calc R 1 . . H
  O4 -0.0580(5) 0.3922(4) 0.08202(15) 0.0538(6) Uani d . 1 . . O
  C4 0.9104(4) 0.3065(4) 0.57729(16) 0.0272(4) Uani d . 1 . . C
  H4 0.7934 0.1964 0.5915 0.033 Uiso calc R 1 . . H
  C5 0.6475(4) 0.5067(4) 0.70538(16) 0.0281(5) Uani d . 1 . . C
  C6 0.4403(5) 0.6928(4) 0.84305(16) 0.0305(5) Uani d . 1 . . C
  C7 1.2047(5) 0.1543(4) 0.55458(17) 0.0313(5) Uani d . 1 . . C
  H7A 1.3239 0.2583 0.5435 0.047 Uiso calc R 1 . . H
  H7B 1.2176 0.0736 0.5015 0.047 Uiso calc R 1 . . H
  H7C 1.2605 0.0338 0.6043 0.047 Uiso calc R 1 . . H
  C8 0.2299(5) 0.9053(4) 0.79992(19) 0.0373(5) Uani d . 1 . . C
  H8A 0.3203 1.0204 0.7675 0.056 Uiso calc R 1 . . H
  H8B 0.0923 0.9842 0.8459 0.056 Uiso calc R 1 . . H
  H8C 0.1427 0.8472 0.7588 0.056 Uiso calc R 1 . . H
  C9 0.5663(6) 0.7775(5) 0.9114(2) 0.0436(6) Uani d . 1 . . C
  H9A 0.6966 0.6395 0.9396 0.065 Uiso calc R 1 . . H
  H9B 0.4231 0.8539 0.9565 0.065 Uiso calc R 1 . . H
  H9C 0.6600 0.8934 0.8821 0.065 Uiso calc R 1 . . H
  C10 0.3274(6) 0.4908(5) 0.8847(2) 0.0416(6) Uani d . 1 . . C
  H10A 0.2356 0.4454 0.8415 0.062 Uiso calc R 1 . . H
  H10B 0.1972 0.5436 0.9363 0.062 Uiso calc R 1 . . H
  H10C 0.4759 0.3522 0.9034 0.062 Uiso calc R 1 . . H
  C11 0.5037(5) 0.6039(4) 0.29702(17) 0.0314(5) Uani d . 1 . . C
  H11 0.5043 0.7176 0.2467 0.038 Uiso calc R 1 . . H
  C12 0.3743(5) 0.4392(4) 0.29608(18) 0.0303(5) Uani d . 1 . . C
  H12 0.3715 0.3272 0.3468 0.036 Uiso calc R 1 . . H
  C13 0.2394(5) 0.4215(4) 0.22320(17) 0.0316(5) Uani d . 1 . . C
  H13 0.2354 0.5379 0.1736 0.038 Uiso calc R 1 . . H
  C14 0.1191(5) 0.2518(4) 0.22068(17) 0.0325(5) Uani d . 1 . . C
  H14 0.1203 0.1346 0.2699 0.039 Uiso calc R 1 . . H
  C15 -0.0152(5) 0.2409(4) 0.14385(18) 0.0334(5) Uani d . 1 . . C
  C16 -0.2147(7) 0.0087(5) 0.0766(2) 0.0479(7) Uani d . 1 . . C
  H16A -0.3802 0.1423 0.0696 0.072 Uiso calc R 1 . . H
  H16B -0.2609 -0.1431 0.0876 0.072 Uiso calc R 1 . . H
  H16C -0.0879 0.0065 0.0224 0.072 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 0.0336(3) 0.0298(3) 0.0470(4) -0.0127(2) -0.0057(3) -0.0106(2)
  O1 0.0238(8) 0.0504(9) 0.0312(9) -0.0110(7) 0.0002(7) -0.0184(7)
  N1 0.0256(9) 0.0277(8) 0.0280(10) -0.0085(7) -0.0043(8) -0.0052(7)
  C1 0.0201(10) 0.0262(9) 0.0305(12) -0.0081(7) 0.0028(9) -0.0094(8)
  O2 0.0230(8) 0.0555(10) 0.0378(10) -0.0137(7) -0.0012(7) -0.0186(8)
  N2 0.0228(9) 0.0446(10) 0.0287(11) -0.0124(8) -0.0016(8) -0.0151(8)
  C2 0.0241(11) 0.0276(9) 0.0303(12) -0.0042(8) -0.0002(9) -0.0050(9)
  O3 0.0563(12) 0.0407(9) 0.0398(11) -0.0155(8) -0.0178(9) -0.0046(8)
  C3 0.0287(12) 0.0275(10) 0.0444(15) -0.0059(9) -0.0021(10) -0.0053(10)
  O4 0.0709(15) 0.0630(12) 0.0378(11) -0.0326(11) -0.0230(11) 0.0088(10)
  C4 0.0247(11) 0.0344(10) 0.0268(11) -0.0118(8) -0.0025(9) -0.0102(9)
  C5 0.0246(11) 0.0351(10) 0.0272(12) -0.0097(8) -0.0041(9) -0.0076(9)
  C6 0.0269(11) 0.0395(11) 0.0253(12) -0.0077(9) 0.0002(9) -0.0112(9)
  C7 0.0270(11) 0.0357(11) 0.0307(13) -0.0066(9) -0.0024(9) -0.0090(9)
  C8 0.0365(13) 0.0383(11) 0.0361(14) -0.0077(10) -0.0057(11) -0.0056(10)
  C9 0.0333(14) 0.0640(16) 0.0358(14) -0.0098(12) -0.0037(11) -0.0236(13)
  C10 0.0409(14) 0.0437(13) 0.0375(15) -0.0115(11) -0.0003(11) -0.0009(11)
  C11 0.0269(11) 0.0323(11) 0.0313(12) -0.0038(8) -0.0043(9) -0.0013(9)
  C12 0.0243(11) 0.0342(11) 0.0294(13) -0.0031(8) -0.0041(9) -0.0038(9)
  C13 0.0256(11) 0.0384(11) 0.0276(12) -0.0035(9) -0.0036(9) -0.0055(9)
  C14 0.0305(12) 0.0358(11) 0.0275(12) -0.0035(9) -0.0047(9) -0.0031(9)
  C15 0.0287(12) 0.0418(12) 0.0297(12) -0.0079(9) -0.0019(10) -0.0100(10)
  C16 0.0531(18) 0.0556(15) 0.0423(16) -0.0177(13) -0.0128(14) -0.0170(13)
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 C3 . 1.717(3) no
  S1 C1 . 1.738(2) no
  O1 C5 . 1.347(3) no
  O1 C6 . 1.484(3) no
  N1 C1 . 1.300(3) no
  N1 C2 . 1.393(3) no
  C1 C4 . 1.515(3) no
  O2 C5 . 1.220(3) no
  N2 C5 . 1.357(3) no
  N2 C4 . 1.461(3) no
  N2 H2 . 0.8800 no
  C2 C3 . 1.363(3) yes
  C2 C11 . 1.460(3) yes
  O3 C15 . 1.343(3) no
  O3 C16 . 1.447(3) no
  C3 H3 . 0.9500 no
  O4 C15 . 1.205(3) yes
  C4 C7 . 1.534(3) no
  C4 H4 . 1.0000 no
  C6 C10 . 1.508(4) no
  C6 C9 . 1.524(3) no
  C6 C8 . 1.533(3) no
  C7 H7A . 0.9800 no
  C7 H7B . 0.9800 no
  C7 H7C . 0.9800 no
  C8 H8A . 0.9800 no
  C8 H8B . 0.9800 no
  C8 H8C . 0.9800 no
  C9 H9A . 0.9800 no
  C9 H9B . 0.9800 no
  C9 H9C . 0.9800 no
  C10 H10A . 0.9800 no
  C10 H10B . 0.9800 no
  C10 H10C . 0.9800 no
  C11 C12 . 1.340(3) yes
  C11 H11 . 0.9500 no
  C12 C13 . 1.437(4) yes
  C12 H12 . 0.9500 no
  C13 C14 . 1.338(4) yes
  C13 H13 . 0.9500 no
  C14 C15 . 1.475(4) yes
  C14 H14 . 0.9500 no
  C16 H16A . 0.9800 no
  C16 H16B . 0.9800 no
  C16 H16C . 0.9800 no
_cod_database_code 2012868