1-Aryl-1<i>H</i>,3<i>H</i>-thiazolo[3,4-<i>a</i>]benzimidazole Derivatives
Bruno, Giuseppe; Chimirri, Alba; Monforte, Anna Maria; Nicoló, Francesco; Scopelliti, Rosario; Acta Crystallographica Section C 53 (1997) 1337–1341; doi:10.1107/S0108270197004976

data_2006528
_publ_section_title
;
 1-Aryl-1<i>H</i>,3<i>H</i>-thiazolo[3,4-<i>a</i>]benzimidazole
 Derivatives
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1337
_journal_page_last               1341
_journal_paper_doi               10.1107/S0108270197004976
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H10 Cl F N2 S'
_chemical_formula_sum            'C15 H10 Cl F N2 S'
_chemical_formula_weight         304.76
_chemical_name_systematic
;
1-(2-chloro-6-fluorophenyl)-1H,3H-thiazolo[3,4-a]benzimidazole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   22.093(5)
_cell_length_b                   7.8780(10)
_cell_length_c                   31.473(5)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.74
_cell_measurement_theta_min      5.73
_cell_volume                     5389.9(17)
_computing_cell_refinement       'P3/V Software'
_computing_data_collection       'P3/V Software (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'PARST95 (Nardelli, 1995) and SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w-2\q
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9506
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        3.26
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.905
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_obs          .0769
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1312P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2136
_refine_ls_wR_factor_obs         .1892
_reflns_number_observed          2510
_reflns_number_total             4807
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            na1293.cif
_cod_data_source_block           3
_cod_original_cell_volume        5389.9(16)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2006528