4-{[7-(Trifluoromethyl)quinolin-4-yl]amino}benzenesulfonamide‒ethanol‒methanol (1/0.47/0.53)
Ghorab, Mostafa M.; Al-Said, Mansour S.; Al-Mishari, Abdullah A.; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o2396–; doi:10.1107/S1600536812029698

data_2235838
_publ_section_title
;
 4-{[7-(Trifluoromethyl)quinolin-4-yl]amino}benzenesulfonamide--ethanol--methanol
 (1/0.47/0.53)
;
_journal_coeditor_code           HB6882
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2396
_journal_paper_doi               10.1107/S1600536812029698
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H12 F3 N3 O2 S, 0.47C2 H6 O, 0.53C H4 O'
_chemical_formula_moiety
'C16 H12 F3 N3 O2 S, 0.47(C2 H6 O), 0.53(C H4 O)'
_chemical_formula_sum            'C17.47 H16.94 F3 N3 O3 S'
_chemical_formula_weight         405.98
_chemical_name_systematic
;
4-{[7-(Trifluoromethyl)quinolin-4-yl]amino}benzenesulfonamide--ethanol--
methanol (1/0.47/0.53)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.4630(10)
_cell_angle_beta                 91.5440(10)
_cell_angle_gamma                92.9690(10)
_cell_formula_units_Z            2
_cell_length_a                   8.60370(10)
_cell_length_b                   9.3146(2)
_cell_length_c                   11.4590(2)
_cell_measurement_reflns_used    2059
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.43
_cell_measurement_theta_min      3.86
_cell_volume                     915.85(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL  (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9433
_diffrn_reflns_theta_full        62.98
_diffrn_reflns_theta_max         62.98
_diffrn_reflns_theta_min         3.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.2788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.410
_refine_ls_extinction_coef       0.0031(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+0.2909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                2631
_reflns_number_total             2845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6882.cif
_cod_data_source_block           I
_cod_database_code               2235838
_cod_database_fobs_code          2235838