(<i>Z</i>)-2-(4-Chlorobenzylidene)benzo[<i>d</i>]thiazolo[3,2-<i>a</i>]imidazol-3(2<i>H</i>)-one
Fun, Hoong-Kun; Chantrapromma, Suchada; Abdel-Aziz, Hatem A.; Acta Crystallographica Section E 68 (2012) o1393–o1394; doi:10.1107/S1600536812015516

data_2234698
_publ_section_title
;
 (<i>Z</i>)-2-(4-Chlorobenzylidene)benzo[<i>d</i>]thiazolo[3,2-<i>a</i>]imidazol-3(2<i>H</i>)-one
;
_journal_coeditor_code           IS5117
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1393
_journal_page_last               o1394
_journal_paper_doi               10.1107/S1600536812015516
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H9 Cl N2 O S'
_chemical_formula_moiety         'C16 H9 Cl N2 O S'
_chemical_formula_sum            'C16 H9 Cl N2 O S'
_chemical_formula_weight         312.77
_chemical_name_systematic
(<i>Z</i>)-2-(4-Chlorobenzylidene)benzo[<i>d</i>]thiazolo[3,2-<i>a</i>]imidazol-3(2<i>H</i>)-one
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.7420(10)
_cell_angle_beta                 100.8360(10)
_cell_angle_gamma                112.8780(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0182(4)
_cell_length_b                   7.3443(4)
_cell_length_c                   13.7142(8)
_cell_measurement_reflns_used    3660
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.52
_cell_volume                     635.47(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14145
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.8477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.3855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                3233
_reflns_number_total             3660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5117.cif
_cod_data_source_block           I
_cod_database_code               2234698
_cod_database_fobs_code          2234698