Ethyl 7-methyl-2-((1-methyl-1<i>H</i>-pyrrol-2-yl)methylene)-3-oxo-5-phenyl-3,5-dihydro-2<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
Hu, Jie; Wu, Xi-Xi; Shen, Xue-Qian; Tang, Long-Guang; Li, Xiao-Kun; Acta Crystallographica Section E 68 (2012) o3099–; doi:10.1107/S1600536812041748

data_2236060
_publ_section_title
;
 Ethyl
 7-methyl-2-((1-methyl-1<i>H</i>-pyrrol-2-yl)methylene)-3-oxo-5-phenyl-3,5-dihydro-2<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3099
_journal_paper_doi               10.1107/S1600536812041748
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H21 N3 O3 S'
_chemical_formula_moiety         'C22 H21 N3 O3 S'
_chemical_formula_sum            'C22 H21 N3 O3 S'
_chemical_formula_weight         407.48
_chemical_name_systematic
;
Ethyl 7-methyl-2-((1-methyl-1<i>H</i>-pyrrol-2-yl)methylene)-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                 90.584(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8187(10)
_cell_length_b                   10.2911(9)
_cell_length_c                   16.2290(14)
_cell_measurement_reflns_used    4867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.293
_cell_measurement_theta_min      5.020
_cell_volume                     1973.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10415
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0574P)^2^+0.5784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                3433
_reflns_number_total             3877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            aa2075.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236060
_cod_database_fobs_code          2236060