2-Aminoquinolin-4-yl 2,4,6-triisopropylbenzenesulfonate
Silva, Luiz Everson da; Joussef, Antonio Carlos; Rebelo, Ricardo Andrade; Foro, Sabine; Schmidt, Boris; Acta Crystallographica Section E 62 (2006) o5421–o5422; doi:10.1107/S1600536806045843

data_2211568
_publ_section_title
;
 2-Aminoquinolin-4-yl 2,4,6-triisopropylbenzenesulfonate
;
_journal_coeditor_code           OM2064
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5421
_journal_page_last               o5422
_journal_paper_doi               10.1107/S1600536806045843
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C24 H30 N2 O3 S'
_chemical_formula_moiety         'C24 H30 N2 O3 S'
_chemical_formula_sum            'C24 H30 N2 O3 S'
_chemical_formula_weight         426.56
_chemical_name_systematic
;
2-Aminoquinolin-4-yl 2,4,6-triisopropylbenzenesulfonate
;
_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                77.610(10)
_cell_angle_beta                 80.790(10)
_cell_angle_gamma                69.110(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4310(10)
_cell_length_b                   11.015(2)
_cell_length_c                   12.312(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      4.35
_cell_volume                     1162.2(3)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4540
_diffrn_reflns_theta_full        66.90
_diffrn_reflns_theta_max         66.90
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                2461
_reflns_number_total             3997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2064.cif
_cod_data_source_block           I
_cod_database_code               2211568
_cod_database_fobs_code          2211568