2-Aminoquinolin-8-yl 3,5-difluorobenzenesulfonate
Silva, Luiz Everson da; Foro, Sabine; Schmidt, Boris; Acta Crystallographica Section E 63 (2007) o829–o830; doi:10.1107/S160053680700181X

data_2212329
_publ_section_title
;
 2-Aminoquinolin-8-yl 3,5-difluorobenzenesulfonate
;
_journal_coeditor_code           OM2092
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o829
_journal_page_last               o830
_journal_paper_doi               10.1107/S160053680700181X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H10 F2 N2 O3 S'
_chemical_formula_moiety         'C15 H10 F2 N2 O3 S'
_chemical_formula_sum            'C15 H10 F2 N2 O3 S'
_chemical_formula_weight         336.31
_chemical_name_systematic
;
2-Aminoquinolin-8-yl 3,5-difluorobenzenesulfonate
;
_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                90.233(9)
_cell_angle_beta                 96.787(8)
_cell_angle_gamma                92.516(8)
_cell_formula_units_Z            2
_cell_length_a                   7.7926(7)
_cell_length_b                   9.2530(10)
_cell_length_c                   9.7950(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      4.54
_cell_volume                     700.61(12)
_computing_cell_refinement
;
CAD-4/PC Software
;
_computing_data_collection
;
CAD-4-PC Software (Nonius, 1996)
;
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2699
_diffrn_reflns_theta_full        66.93
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         4.55
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_T_max  0.7112
_exptl_absorpt_correction_T_min  0.4030
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.652
_refine_ls_extinction_coef       0.0070(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1277P)^2^+0.1408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                2028
_reflns_number_total             2491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2092.cif
_cod_data_source_block           I
_cod_database_code               2212329
_cod_database_fobs_code          2212329