Methyl (2<i>Z</i>)-2-(2-fluoro-4-methoxybenzylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
Fun, Hoong-Kun; Loh, Wan-Sin; Sarojini, B. K.; Umesha, K.; Narayana, B.; Acta Crystallographica Section E 67 (2011) o1913–o1914; doi:10.1107/S1600536811025141

data_2231162
_publ_section_title
;
 Methyl
 (2<i>Z</i>)-2-(2-fluoro-4-methoxybenzylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
;
_journal_coeditor_code           IS2738
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1913
_journal_page_last               o1914
_journal_paper_doi               10.1107/S1600536811025141
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H21 F N2 O5 S'
_chemical_formula_moiety         'C24 H21 F N2 O5 S'
_chemical_formula_sum            'C24 H21 F N2 O5 S'
_chemical_formula_weight         468.49
_chemical_name_systematic
;
Methyl (2<i>Z</i>)-2-(2-fluoro-4-methoxybenzylidene)-5-(4-methoxyphenyl)-
7-methyl-3-oxo-2,3-dihydro-5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-
6-carboxylate
;
_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           SHELXL-97
_cell_angle_alpha                61.9390(10)
_cell_angle_beta                 80.7910(10)
_cell_angle_gamma                84.8780(10)
_cell_formula_units_Z            4
_cell_length_a                   11.7374(2)
_cell_length_b                   14.3062(2)
_cell_length_c                   14.5552(2)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.53
_cell_volume                     2128.69(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46547
_diffrn_reflns_theta_full        30.28
_diffrn_reflns_theta_max         30.28
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.9290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         12629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0608P)^2^+0.8664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                10022
_reflns_number_total             12629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2738.cif
_cod_data_source_block           I
_cod_database_code               2231162
_cod_database_fobs_code          2231162