Dimorphism in (2<i>Z</i>)-2-benzylidene-<i>N</i>,7-dimethyl-3-oxo-5-phenyl-2,3-dihydro-5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxamide
B. Sridhar; K. Ravikumar; Y. S. Sadanandam; Acta Crystallographica Section C 62 (2006) o687–o690; doi:10.1107/S0108270106046567

data_2015689
_publ_section_title
;Dimorphism in
 (2<i>Z</i>)-2-benzylidene-<i>N</i>,7-dimethyl-3-oxo-5-phenyl-2,3-dihydro-5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxamide
;
_journal_coeditor_code           GA3031
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o687
_journal_page_last               o690
_journal_paper_doi               10.1107/S0108270106046567
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H19 N3 O2 S'
_chemical_formula_moiety         'C22 H19 N3 O2 S'
_chemical_formula_sum            'C22 H19 N3 O2 S'
_chemical_formula_weight         389.46
_chemical_name_systematic
;
(2Z)-2-benzylidene-N,7-dimethyl-3-oxo-5-phenyl-
5H-1,3-thiazolo[3,2-a]pyrimidine-6(3H)-carboxamide
;
_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                97.594(3)
_cell_angle_beta                 93.371(3)
_cell_angle_gamma                101.755(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1109(9)
_cell_length_b                   9.5564(16)
_cell_length_c                   20.503(3)
_cell_measurement_reflns_used    2057
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.20
_cell_volume                     968.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0444
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9402
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0673
_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^)+(0.0565P)^2^+0.3108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                2656
_reflns_number_total             3395
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3031.cif
_cod_data_source_block           Ib
_cod_database_code               2015689
_cod_database_fobs_code          2015689