The crystal structure of 6-(4-chlorophenyl)-2-(4-methylbenzyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole-5-carbaldehyde
Sowmya, A.; Anil Kumar, G. N.; Kumar, Sujeet; Karki, Subhas S.; Acta Crystallographica Section E 72 (2016) 1460–1462; doi:10.1107/S2056989016014754

data_2241856
_publ_section_title
;
 The crystal structure of
 6-(4-chlorophenyl)-2-(4-methylbenzyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole-5-carbaldehyde
;
_journal_coeditor_code           SU5325
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1460
_journal_page_last               1462
_journal_paper_doi               10.1107/S2056989016014754
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C19 H14 Cl N3 O S'
_chemical_formula_sum            'C19 H14 Cl N3 O S'
_chemical_formula_weight         367.84
_chemical_name_systematic
6-(4-Chlorophenyl)-2-(4-methylbenzyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole-5-carbaldehyde
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                80.533(13)
_cell_angle_beta                 87.519(14)
_cell_angle_gamma                83.353(14)
_cell_formula_units_Z            2
_cell_length_a                   5.6138(18)
_cell_length_b                   9.018(2)
_cell_length_c                   16.514(5)
_cell_measurement_reflns_used    1890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.3890
_cell_measurement_theta_min      3.3060
_cell_volume                     818.8(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), CAMERON (Watkin <i>et al.</i>,
1996) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0590
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12059
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.255
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.2890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                2530
_reflns_number_total             2966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5325sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        818.9(4)
_cod_database_code               2241856
_cod_database_fobs_code          2241856
_shelx_hkl_checksum              68213
_shelx_res_checksum              12257