6-(4-Chlorophenyl)-3-methylimidazo[2,1-<i>b</i>]thiazole
Bunev, Alexander S.; Sukhonosova, Elena V.; Statsyuk, Vladimir E.; Ostapenko, Gennady I.; Khrustalev, Victor N.; Acta Crystallographica Section E 69 (2013) o1701–; doi:10.1107/S1600536813028833

data_2238776
_publ_section_title
;
 6-(4-Chlorophenyl)-3-methylimidazo[2,1-<i>b</i>]thiazole
;
_journal_coeditor_code           RK2417
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1701
_journal_paper_doi               10.1107/S1600536813028833
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H9 Cl N2 S'
_chemical_formula_moiety         'C12 H9 Cl N2 S'
_chemical_formula_sum            'C12 H9 Cl N2 S'
_chemical_formula_weight         248.73
_chemical_melting_point_gt       397
_chemical_melting_point_lt       399
_chemical_name_systematic
;
6-(4-Chlorophenyl)-3-methylimidazo[2,1-<i>b</i>]thiazole
;
_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           SHELXL97
_cell_angle_alpha                93.3530(10)
_cell_angle_beta                 90.1070(10)
_cell_angle_gamma                98.8320(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0624(5)
_cell_length_b                   7.7132(5)
_cell_length_c                   10.3460(7)
_cell_measurement_reflns_used    2226
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.68
_cell_volume                     555.92(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0413
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6927
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.0291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                2306
_reflns_number_total             2963
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2417.cif
_cod_data_source_block           I
_cod_database_code               2238776