4-(3-Fluorophenyl)-6-hydroxy-5-(thiophen-2-ylcarbonyl)-6-trifluoromethyl-1,3-diazinan-2-one
He, Qin; Li, Jing; Huang, Bao-Jun; Acta Crystallographica Section E 67 (2011) o759–; doi:10.1107/S1600536811006933

data_2229778
_publ_section_title
;
 4-(3-Fluorophenyl)-6-hydroxy-5-(thiophen-2-ylcarbonyl)-6-trifluoromethyl-1,3-diazinan-2-one
;
_journal_coeditor_code           NK2083
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o759
_journal_paper_doi               10.1107/S1600536811006933
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H12 F4 N2 O3 S'
_chemical_formula_moiety         'C16 H12 F4 N2 O3 S'
_chemical_formula_sum            'C16 H12 F4 N2 O3 S'
_chemical_formula_weight         388.34
_chemical_name_systematic
;
4-(3-Fluorophenyl)-6-hydroxy-5-(thiophen-2-ylcarbonyl)-6-trifluoromethyl-
1,3-diazinan-2-one
;
_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
_cell_angle_alpha                77.136(12)
_cell_angle_beta                 78.940(13)
_cell_angle_gamma                72.839(11)
_cell_formula_units_Z            2
_cell_length_a                   6.6032(10)
_cell_length_b                   10.4541(16)
_cell_length_c                   12.4906(18)
_cell_measurement_reflns_used    3248
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      31.2
_cell_measurement_theta_min      1.7
_cell_volume                     795.8(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2009)'
_computing_data_collection       'CrystalClear (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear (Rigaku, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10393
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2009)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0352P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                2531
_reflns_number_total             3784
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2083.cif
_cod_data_source_block           I
_cod_database_code               2229778
_cod_database_fobs_code          2229778