4-Methyl-2-thioxo-2,3-dihydrothiazol-3-yl 4-methylphenyl carbonate
Hartung, Jens; Schneiders, Nina; Bergsträsser, Uwe; Acta Crystallographica Section E 61 (2005) o421–o422; doi:10.1107/S1600536805001431

data_2205058
_publ_section_title
;
 4-Methyl-2-thioxo-2,3-dihydrothiazol-3-yl 4-methylphenyl carbonate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o421
_journal_page_last               o422
_journal_paper_doi               10.1107/S1600536805001431
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H11 N O3 S2'
_chemical_formula_moiety         'C12 H11 N O3 S2'
_chemical_formula_sum            'C12 H11 N O3 S2'
_chemical_formula_weight         281.34
_chemical_melting_point          358
_chemical_name_systematic
;
4-Methyl-2-thioxo-2,3-dihydrothiazol-3-yl 4-methylphenyl carbonate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1730(14)
_cell_length_b                   12.267(3)
_cell_length_c                   7.8680(16)
_cell_measurement_reflns_used
;
6004  reflections selected from the whole data
set with the program SELECT (STOE, 1998)
;
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.6
_cell_volume                     680.2(3)
_computing_cell_refinement       'CELL (Stoe & Cie, 1998)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1998)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL-Plus '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  STOE-IPDS-diffractometer
_diffrn_measurement_method
;
171 exposures were taken in the 0-290.7 phi range with a crystal to
detector distance of 80 mm and an exposure time of 3.00 minutes.
Dynamic profiles (17-21 pixels) were used for integration.
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1558
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6164
_diffrn_reflns_theta_full        24.22
_diffrn_reflns_theta_max         24.22
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_number
;
At least 50 reflections with I/s(I) > 6 taken from each frame were
used to calculate the decay.
;
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(17)
_refine_ls_extinction_coef       0.053(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0152P)^2^+0.158P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                1299
_reflns_number_total             2015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6139.cif
_cod_data_source_block           I
_cod_original_cell_volume        680.2(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2205058
_cod_database_fobs_code          2205058