3-{[5-(4-Bromophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazol-2-yl]methyl}-1,2-benzoxazole
Banu, Afshan; Ziaulla, Mohamed; Begum, Noor Shahina; Lamani, Ravi S.; Khazi, I. M.; Acta Crystallographica Section E 67 (2011) o154–; doi:10.1107/S1600536810052232

data_2228845
_publ_section_title
;
 3-{[5-(4-Bromophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazol-2-yl]methyl}-1,2-benzoxazole
;
_journal_coeditor_code           PV2359
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o154
_journal_paper_doi               10.1107/S1600536810052232
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H11 Br N4 O S'
_chemical_formula_moiety         'C18 H11 Br N4 O S'
_chemical_formula_sum            'C18 H11 Br N4 O S'
_chemical_formula_weight         411.28
_chemical_name_systematic
;
3-{[5-(4-Bromophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazol-2-yl]methyl}-
1,2-benzoxazole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.191(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.985(17)
_cell_length_b                   5.764(3)
_cell_length_c                   14.925(6)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    423(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.21
_cell_volume                     3167(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      423(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8879
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.742
_exptl_absorpt_correction_T_max  0.6681
_exptl_absorpt_correction_T_min  0.6381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.017
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0787P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                2534
_reflns_number_total             3432
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2359.cif
_cod_data_source_block           I
_cod_original_cell_volume        3167(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228845
_cod_database_fobs_code          2228845