2-Phenyl-5,6,7,8-tetrahydroimidazo[2,1-<i>b</i>][1,3]benzothiazole
Bunev, Alexander S.; Sukhonosova, Elena V.; Purygin, Petr P.; Ostapenko, Gennady I.; Khrustalev, Victor N.; Acta Crystallographica Section E 70 (2014) o668–; doi:10.1107/S1600536814010885

data_2239568
_publ_section_title
;
 2-Phenyl-5,6,7,8-tetrahydroimidazo[2,1-<i>b</i>][1,3]benzothiazole
;
_journal_coeditor_code           RK2428
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o668
_journal_paper_doi               10.1107/S1600536814010885
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H14 N2 S'
_chemical_formula_moiety         'C15 H14 N2 S'
_chemical_formula_sum            'C15 H14 N2 S'
_chemical_formula_weight         254.34
_chemical_melting_point_gt       440
_chemical_melting_point_lt       442
_chemical_name_systematic
;
 2-Phenyl-5,6,7,8-tetrahydroimidazo[2,1-<i>b</i>][1,3]benzothiazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 102.291(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.523(3)
_cell_length_b                   10.699(3)
_cell_length_c                   18.930(5)
_cell_measurement_reflns_used    769
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.40
_cell_measurement_theta_min      2.20
_cell_volume                     2478.2(11)
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.1833
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33479
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.0650
_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^)+(0.0349P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                3223
_reflns_number_total             7558
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2428sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239568
_cod_database_fobs_code          2239568