1-(2-Benzothiazolyl)-3-methoxycarbonylmethyl-2-thioxo-4-imidazolidinone, C~13~H~11~N~3~O~3~S~2~
Kozísek, J.; Ulický, L.; Floch, L.; Langer, V.; Acta Crystallographica Section C 51 (1995) 1429–1431; doi:10.1107/S0108270195000254

data_2003666
_publ_section_title
;
 1-(2-Benzothiazolyl)-3-methoxycarbonylmethyl-2-thioxo-4-imidazolidinone,
 C~13~H~11~N~3~O~3~S~2~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1429
_journal_page_last               1431
_journal_paper_doi               10.1107/S0108270195000254
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H11 N3 O3 S2'
_chemical_formula_sum            'C13 H11 N3 O3 S2'
_chemical_formula_weight         321.37
_chemical_name_systematic
;
[1-(2`-Benzthiazolyl)-3-Carbomethoxymethyl-2-Thioxo-4-imidazolinone],
C~13~H~11~N~3~O~3~S~2~
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.48(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.339(1)
_cell_length_b                   4.804(1)
_cell_length_c                   20.812(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      25
_cell_volume                     1404.9(3)
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.1460
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2553
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       rod
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.0002(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0526P)^2^ + 0.3112P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1249
_refine_ls_wR_factor_obs         0.0905
_reflns_number_observed          1240
_reflns_number_total             2474
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            hr1040.cif
_cod_data_source_block           VRAT
_cod_original_cell_volume        1404.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003666