Ethyl (<i>Z</i>)-2-(2-fluorobenzylidene)-7-methyl-3-oxo-5-phenyl-3,5-dihydro-2<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
Zhao, Cheng-Guang; Hu, Jie; Zhang, Ya-Li; Zhang, Jing; Yang, Shu-Lin; Acta Crystallographica Section E 67 (2011) o3009–; doi:10.1107/S1600536811042899

data_2232409
_publ_section_title
;
 Ethyl
 (<i>Z</i>)-2-(2-fluorobenzylidene)-7-methyl-3-oxo-5-phenyl-3,5-dihydro-2<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
;
_journal_coeditor_code           NG5248
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3009
_journal_paper_doi               10.1107/S1600536811042899
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H19 F N2 O3 S'
_chemical_formula_moiety         'C23 H19 F N2 O3 S'
_chemical_formula_sum            'C23 H19 F N2 O3 S'
_chemical_formula_weight         422.46
_chemical_name_systematic
;
Ethyl (<i>Z</i>)-2-(2-fluorobenzylidene)-7-methyl-3-oxo-5-phenyl-3,5-dihydro-
2<i>H</i>-thiazolo[3,2-<i>a</i>]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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3230(19)
_cell_length_b                   10.170(2)
_cell_length_c                   21.862(4)
_cell_measurement_reflns_used    2127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.45
_cell_volume                     2060.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHEXLTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10963
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        99
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+0.4206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                2918
_reflns_number_total             4040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5248.cif
_cod_data_source_block           I
_cod_original_cell_volume        2060.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232409
_cod_database_fobs_code          2232409