#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010310.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010310
loop_
_publ_author_name
'Zukerman-Schpector, J.'
_publ_section_title
;
 A 5,6-dihydroimidazo[2,1-<i>b</i>]thiazole derivative
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2077
_journal_page_last               2079
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H16 N4 O S'
_chemical_formula_weight         312.40
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 108.610(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   21.217(2)
_cell_length_b                   11.5550(10)
_cell_length_c                   13.079(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      21
_cell_measurement_theta_min      8
_cell_volume                     3038.8(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2566
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-0.5
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.06
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.58
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1872
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/[\s^2^(|F~o~|+0.0003|F~o~|^2^)]
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1872
_reflns_number_total             2428
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    li1084.cif
_[local]_cod_data_source_block   li1084a
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_original_cell_volume        3039.0(10)
_cod_database_code               2010310
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S .18500(10) .24000(10) .26800(10)
O .18130(10) .3420(2) -.08840(10)
N(1) .11800(10) .3541(2) .1025(2)
N(2) .22440(10) .3313(2) .1019(2)
N(3) .11270(10) .5500(2) .0538(2)
N(4) .09310(10) .6367(2) -.0190(2)
C(1) .10040(10) .2700(2) .2458(2)
C(2) .07320(10) .3313(2) .1573(2)
C(3) .11780(10) .4311(2) .0152(2)
C(4) .19070(10) .4036(2) .0075(2)
C(5) .18080(10) .3112(2) .1487(2)
C(6) .06100(10) .4078(2) -.0875(2)
C(7) .13490(10) .5899(2) .1567(2)
C(8) .12830(10) .7074(2) .1503(2)
C(9) .10290(10) .7314(2) .0420(2)
C(10) .23150(10) .5136(2) .0082(2)
C(11) .30310(10) .4876(2) .0202(2)
C(12) .34810(10) .4701(2) .1221(2)
C(13) .41380(10) .4436(3) .1354(3)
C(14) .43510(10) .4339(3) .0468(3)
C(15) .39140(10) .4526(2) -.0546(3)
C(16) .32520(10) .4793(2) -.0679(2)
H(O) .2194 .2903 -.0782
H(C1) .0797 .2390 .3012
H(C2) .0208 .3592 .1229
H(C6 .0622 .3275 -.1080
H'(C6) .0201 .4176 -.0775
H"(C6) .0631 .4687 -.1441
H(C7) .1542 .5385 .2284
H(C8) .1391 .7617 .2164
H(C9) .0902 .8094 .0061
H(C10) .2274 .5639 .0663
H'(C10) .2120 .5565 -.0609
H(C12) .3363 .4739 .1973
H(C13) .4489 .4238 .2115
H(C14) .4855 .4147 .0503
H(C15) .4027 .4441 -.1270
H(C16 .2867 .4921 -.1472
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S C(1) 1.759(3) yes
O C(4) 1.400(3) yes
N(1) C(3) 1.447(3) yes
N(2) C(4) 1.473(3) yes
N(3) N(4) 1.353(3) yes
N(3) C(7) 1.357(3) yes
C(1) C(2) 1.322(4) yes
C(3) C(6) 1.515(3) yes
C(7) C(8) 1.365(4) yes
C(10) C(11) 1.507(4) yes
C(11) C(16) 1.379(4) yes
C(13) C(14) 1.376(5) yes
C(15) C(16) 1.394(4) yes
S C(5) 1.741(2) yes
N(1) C(2) 1.386(4) yes
N(1) C(5) 1.368(3) yes
N(2) C(5) 1.283(3) yes
N(3) C(3) 1.480(3) yes
N(4) C(9) 1.331(3) yes
C(3) C(4) 1.613(4) yes
C(4) C(10) 1.536(3) yes
C(8) C(9) 1.373(4) yes
C(11) C(12) 1.384(4) yes
C(12) C(13) 1.383(4) yes
C(14) C(15) 1.371(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) S C(5) 90.10(10) yes
C(2) N(1) C(5) 115.8(2) yes
C(4) N(2) C(5) 105.8(2) yes
N(4) N(3) C(7) 112.2(2) yes
N(3) N(4) C(9) 103.5(2) yes
N(1) C(2) C(1) 112.0(2) yes
N(1) C(3) C(4) 99.6(2) yes
N(3) C(3) C(4) 112.3(2) yes
C(4) C(3) C(6) 114.6(2) yes
O C(4) C(3) 106.9(2) yes
N(2) C(4) C(3) 106.1(2) yes
C(3) C(4) C(10) 112.7(2) yes
S C(5) N(2) 132.4(2) yes
N(3) C(7) C(8) 106.3(2) yes
N(4) C(9) C(8) 112.8(3) yes
C(10) C(11) C(12) 119.5(2) yes
C(12) C(11) C(16) 118.7(2) yes
C(12) C(13) C(14) 120.1(3) yes
C(14) C(15) C(16) 119.9(3) yes
C(2) N(1) C(3) 134.1(2) yes
C(3) N(1) C(5) 109.2(2) yes
N(4) N(3) C(3) 119.1(2) yes
C(3) N(3) C(7) 127.9(2) yes
S C(1) C(2) 112.8(2) yes
N(1) C(3) N(3) 106.5(2) yes
N(1) C(3) C(6) 113.1(2) yes
N(3) C(3) C(6) 110.1(2) yes
O C(4) N(2) 110.8(2) yes
O C(4) C(10) 110.2(2) yes
N(2) C(4) C(10) 110.0(2) yes
S C(5) N(1) 109.3(2) yes
N(1) C(5) N(2) 118.2(2) yes
C(7) C(8) C(9) 105.2(3) yes
C(4) C(10) C(11) 112.5(2) yes
C(10) C(11) C(16) 121.8(2) yes
C(11) C(12) C(13) 120.7(3) yes
C(13) C(14) C(15) 119.9(3) yes
C(11) C(16) C(15) 120.6(3) yes
_journal_paper_doi 10.1107/S010827019400288X