6-Hydroxy-4-(pyridin-3-yl)-5-(2-thienylcarbonyl)-6-trifluoromethyl-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one
Li, Gong-Chun; Ju, Zhi-Yu; Wang, Hong-Sheng; Niu, Yu-Jiao; Yang, Feng-Ling; Acta Crystallographica Section E 66 (2010) o2852–; doi:10.1107/S1600536810041085

data_2227928
_publ_section_title
;
 6-Hydroxy-4-(pyridin-3-yl)-5-(2-thienylcarbonyl)-6-trifluoromethyl-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one
;
_journal_coeditor_code           PV2334
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2852
_journal_paper_doi               10.1107/S1600536810041085
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H12 F3 N3 O3 S'
_chemical_formula_moiety         'C15 H12 F3 N3 O3 S'
_chemical_formula_sum            'C15 H12 F3 N3 O3 S'
_chemical_formula_weight         371.34
_chemical_name_systematic
;
6-Hydroxy-4-(pyridin-3-yl)-5-(2-thienylcarbonyl)-6-trifluoromethyl-
3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.223(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.694(3)
_cell_length_b                   5.9710(8)
_cell_length_c                   17.6910(16)
_cell_measurement_reflns_used    5438
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.70
_cell_volume                     3123.6(6)
_computing_cell_refinement
'<i>CrystalClear-SM Expert</i> (Rigaku/MSC, 2009)'
_computing_data_collection
'<i>CrystalClear-SM Expert</i> (Rigaku/MSC, 2009)'
_computing_data_reduction
'<i>CrystalClear-SM Expert</i> (Rigaku/MSC, 2009)'
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2009)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15077
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_correction_T_min  0.9350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrystalClear-SM Expert</i>; Rigaku/MSC, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0496P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                2888
_reflns_number_total             3707
_reflns_threshold_expression     'I > 2.0 \s(I)'
_cod_data_source_file            pv2334.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227928
_cod_database_fobs_code          2227928