Dimethyl <i>N</i>-(4-phenyl-1,3-thiazol-2-yl)dithioimidocarbonate
Sema Öztürk Yıldırım; Mehmet Akkurt; Murat Koca; Memet Şekerci; H.-K. Fun; Acta Crystallographica Section E 62 (2006) o3902–o3903; doi:10.1107/S1600536806031382

data_2210194
_publ_section_title
;
 Dimethyl <i>N</i>-(4-phenyl-1,3-thiazol-2-yl)dithioimidocarbonate
;
_journal_coeditor_code           CV2094
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3902
_journal_page_last               o3903
_journal_paper_doi               10.1107/S1600536806031382
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H12 N2 S3'
_chemical_formula_moiety         'C12 H12 N2 S3'
_chemical_formula_sum            'C12 H12 N2 S3'
_chemical_formula_weight         280.45
_chemical_name_systematic
;
Dimethyl N-(4-phenyl-1,3-thiazol-2-yl)dithioimidocarbonate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.66260(10)
_cell_length_b                   18.2969(3)
_cell_length_c                   19.4176(3)
_cell_measurement_reflns_used    7126
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      3.06
_cell_volume                     2722.38(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39182
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        33.77
_diffrn_reflns_theta_max         33.77
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.1433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                3036
_reflns_number_total             5387
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2094.cif
_cod_data_source_block           I
_cod_database_code               2210194
_cod_database_fobs_code          2210194