(2<i>Z</i>)-Ethyl 2-(4-chlorobenzylidene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5<i>H</i>-1,3thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
Jotani, Mukesh M.; Baldaniya, Bharat B.; Acta Crystallographica Section E 62 (2006) o5871–o5873; doi:10.1107/S1600536806050379

data_2211666
_publ_section_title
;(2<i>Z</i>)-Ethyl
 2-(4-chlorobenzylidene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5<i>H</i>-1,3thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
;
_journal_coeditor_code           WN2094
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5871
_journal_page_last               o5873
_journal_paper_doi               10.1107/S1600536806050379
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H19 Cl N2 O3 S'
_chemical_formula_moiety         'C23 H19 Cl N2 O3 S'
_chemical_formula_sum            'C23 H19 Cl N2 O3 S'
_chemical_formula_weight         438.91
_chemical_name_systematic
;
(2Z)-Ethyl 2-(4-chlorobenzylidene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-
5H-1,3thiazolo[3,2-a]pyrimidine-6-carboxylate
;
_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
_cell_angle_alpha                90.0
_cell_angle_beta                 91.970(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.597(5)
_cell_length_b                   10.907(5)
_cell_length_c                   20.607(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2155.8(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'Bruker SMART CCD'
_diffrn_measurement_method       \w-\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10312
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.0325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2615
_reflns_number_total             3698
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2094.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211666
_cod_database_fobs_code          2211666