3-{[6-(4-Chlorophenyl)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) o617–o618; doi:10.1107/S1600536811004582

data_2229393
_publ_section_title
;
 3-{[6-(4-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazol-2-yl]methyl}-1,2-benzoxazole
;
_journal_coeditor_code           GW2098
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o617
_journal_page_last               o618
_journal_paper_doi               10.1107/S1600536811004582
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H11 Cl N4 O S'
_chemical_formula_moiety         'C18 H11 Cl N4 O S'
_chemical_formula_sum            'C18 H11 Cl N4 O S'
_chemical_formula_weight         366.83
_chemical_name_systematic
;
3-{[6-(4-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazol-2-yl]methyl}-
1,2-benzoxazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        '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                 108.004(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.419(7)
_cell_length_b                   5.7761(10)
_cell_length_c                   14.772(3)
_cell_measurement_reflns_used    3379
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.23
_cell_volume                     3117.6(10)
_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      123(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
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8822
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.9397
_exptl_absorpt_correction_T_min  0.9325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Smart Apex'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0894P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                2587
_reflns_number_total             3379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2098.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting space group symmetry operation list:
 1) Removing duplicate symmetry operations:
    '-x+1/2, y+1/2, -z+1/2'
 2) Adding symmetry operations that are required by the '-C 2yc' space group:
    x+1/2,-y+1/2,z+1/2

 Adding the space group number.

 Antanas Vaitkus,
 2017-07-20
;
_cod_original_cell_volume        3117.5(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229393