Ethyl 2-anilino-4-(2,4-dichlorophenyl)-6-trifluoromethyl-3,4-dihydropyrimidine-5-carboxylate
Chen-Xia Yu; Song Lei; Chang-Sheng Yao; Shu-Jiang Tu; Acta Crystallographica Section E 63 (2007) o3804–o3804; doi:10.1107/S1600536807037786

data_2215147
_publ_section_title
;Ethyl
 2-anilino-4-(2,4-dichlorophenyl)-6-trifluoromethyl-3,4-dihydropyrimidine-5-carboxylate
;
_journal_coeditor_code           HG2273
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3804
_journal_page_last               o3804
_journal_paper_doi               10.1107/S1600536807037786
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H16 Cl2 F3 N3 O2'
_chemical_formula_moiety         'C20 H16 Cl2 F3 N3 O2'
_chemical_formula_sum            'C20 H16 Cl2 F3 N3 O2'
_chemical_formula_weight         458.26
_chemical_name_systematic
;
Ethyl 2-anilino-4-(2,4-dichlorophenyl)-6-trifluoromethyl-3,4-
dihydropyrimidine-5-carboxylate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0085(15)
_cell_length_b                   11.8934(17)
_cell_length_c                   15.698(2)
_cell_measurement_reflns_used    4124
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.15
_cell_volume                     2055.3(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(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       '\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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11861
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_correction_T_min  0.9111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.222
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.06(6)
_refine_ls_extinction_coef       0.0261(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0404P)^2^+0.3148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3175
_reflns_number_total             4177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2273.cif
_cod_data_source_block           I
_cod_original_cell_volume        2055.4(5)
_cod_database_code               2215147
_cod_database_fobs_code          2215147