Crystal structure of (2-methyl-4-phenyl-4<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyrimidin-3-yl)(phenyl)methanone
Sankar, T.; Naveen, S.; Lokanath, N. K.; Gunasekaran, K.; Acta Crystallographica Section E 71 (2015) o276–o277; doi:10.1107/S2056989015006428

data_2240533
_publ_section_title
;
 Crystal structure of
 (2-methyl-4-phenyl-4<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyrimidin-3-yl)(phenyl)methanone
;
_journal_coeditor_code           SU5105
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o276
_journal_page_last               o277
_journal_paper_doi               10.1107/S2056989015006428
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C24 H18 N2 O S'
_chemical_formula_sum            'C24 H18 N2 O S'
_chemical_formula_weight         382.46
_chemical_name_systematic
(2-Methyl-4-phenyl-4<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyrimidin-3-yl)(phenyl)methanone
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.3600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1894(6)
_cell_length_b                   18.6119(8)
_cell_length_c                   8.9370(4)
_cell_measurement_reflns_used    3047
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.38
_cell_measurement_theta_min      4.75
_cell_volume                     1900.85(15)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11594
_diffrn_reflns_theta_full        64.38
_diffrn_reflns_theta_max         64.38
_diffrn_reflns_theta_min         4.75
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0592P)^2^+1.0365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                3047
_reflns_number_total             3090
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5105sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240533
_cod_database_fobs_code          2240533