<i>N</i>-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylsulfanyl)-2-hydroxy-2-methylpropionamide chloroform solvate
Tang, Gu-Ping; Gu, Jian-Ming; Acta Crystallographica Section E 61 (2005) o3184–o3186; doi:10.1107/S1600536805027650

data_2206848
_publ_section_title
;<i>N</i>-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylsulfanyl)-2-hydroxy-2-methylpropionamide
 chloroform solvate
;
_journal_coeditor_code           BH6024
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3184
_journal_page_last               o3186
_journal_paper_doi               10.1107/S1600536805027650
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H14 F4 N2 O2 S , C H Cl3'
_chemical_formula_moiety         'C18 H14 F4 N2 O2 S , C H Cl3'
_chemical_formula_sum            'C19 H15 Cl3 F4 N2 O2 S'
_chemical_formula_weight         517.75
_chemical_melting_point          390.0(10)
_chemical_name_systematic
;
N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylsulfanyl)-2-hydroxy-
2-methylpropionamide chloroform solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.718(4)
_cell_angle_beta                 90.895(2)
_cell_angle_gamma                105.595(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8442(9)
_cell_length_b                   10.4591(9)
_cell_length_c                   13.3190(10)
_cell_measurement_reflns_used    4876
_cell_measurement_temperature    253.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     1101.53(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'Crystal Structure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Crystal Structure'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9657
_diffrn_measured_fraction_theta_max 0.9710
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9744
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4892
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 3\s(Fo^2^) + 0.5]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                3260
_reflns_number_total             4896
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bh6024.cif
_cod_data_source_block           I
_cod_original_cell_volume        1101.5(2)
_cod_database_code               2206848