(<i>Z</i>)-2-Benzylidenebenzo[<i>d</i>]thiazolo[3,2-<i>a</i>]imidazol-3(2<i>H</i>)-one
Fun, Hoong-Kun; Quah, Ching Kheng; Abdel-Aziz, Hatem A.; Ghabbour, Hazem A.; Acta Crystallographica Section E 68 (2012) o2705–; doi:10.1107/S1600536812035003

data_2236248
_publ_section_title
;
 (<i>Z</i>)-2-Benzylidenebenzo[<i>d</i>]thiazolo[3,2-<i>a</i>]imidazol-3(2<i>H</i>)-one
;
_journal_coeditor_code           HB6910
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2705
_journal_paper_doi               10.1107/S1600536812035003
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H10 N2 O S'
_chemical_formula_moiety         'C16 H10 N2 O S'
_chemical_formula_sum            'C16 H10 N2 O S'
_chemical_formula_weight         278.32
_chemical_name_systematic
;
(<i>Z</i>)-2-Benzylidenebenzo[<i>d</i>]thiazolo[3,2-<i>a</i>]imidazol-
3(2<i>H</i>)-one
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1721(5)
_cell_length_b                   7.7697(3)
_cell_length_c                   27.2200(8)
_cell_measurement_reflns_used    1434
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      69.82
_cell_measurement_theta_min      3.25
_cell_volume                     2574.29(16)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8750
_diffrn_reflns_theta_full        67.42
_diffrn_reflns_theta_max         67.42
_diffrn_reflns_theta_min         3.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_correction_T_min  0.2820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.772
_exptl_crystal_size_mid          0.652
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0558P)^2^+0.7634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                1912
_reflns_number_total             2270
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6910.cif
_cod_data_source_block           I
_cod_database_code               2236248
_cod_database_fobs_code          2236248