Ethyl 4-hydroxy-6-(4-hydroxyphenyl)-4-trifluoromethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate ethanol monosolvate
Yang, Feng-Ling; Fa, Wen-Jun; Acta Crystallographica Section E 67 (2011) o1280–o1281; doi:10.1107/S1600536811015376

data_2230107
_publ_section_title
;
 Ethyl
 4-hydroxy-6-(4-hydroxyphenyl)-4-trifluoromethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
 ethanol monosolvate
;
_journal_coeditor_code           OM2424
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1280
_journal_page_last               o1281
_journal_paper_doi               10.1107/S1600536811015376
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H15 F3 N2 O4 S, C2 H6 O'
_chemical_formula_moiety         'C14 H15 F3 N2 O4 S, C2 H6 O'
_chemical_formula_sum            'C16 H21 F3 N2 O5 S'
_chemical_formula_weight         410.41
_chemical_name_systematic
;
Ethyl 4-hydroxy-6-(4-hydroxyphenyl)-4-trifluoromethyl-2-sulfanylidene-
1,3-diazinane-5-carboxylate ethanol monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 119.716(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7204(14)
_cell_length_b                   9.9772(12)
_cell_length_c                   14.7357(15)
_cell_measurement_reflns_used    6768
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.0
_cell_volume                     1879.6(4)
_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  'SHELXL97 (Sheldrick, 2008)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23471
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                3815
_reflns_number_total             4486
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2424.cif
_cod_data_source_block           I
_cod_original_cell_volume        1879.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230107
_cod_database_fobs_code          2230107