2,4,6-Triisopropyl-<i>N</i>-(6-methoxy-2-methyl-8-quinolyl)benzenesulfonamide
da Silva, Luiz Everson; Joussef, Antonio Carlos; Foro, Sabine; Schmidt, Boris; Acta Crystallographica Section E 62 (2006) o420–o422; doi:10.1107/S1600536805042261

data_2208110
_publ_section_title
2,4,6-Triisopropyl-<i>N</i>-(6-methoxy-2-methyl-8-quinolyl)benzenesulfonamide
_journal_coeditor_code           KP6077
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o420
_journal_page_last               o422
_journal_paper_doi               10.1107/S1600536805042261
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C26 H34 N2 O3 S'
_chemical_formula_moiety         'C26 H34 N2 O3 S'
_chemical_formula_sum            'C26 H34 N2 O3 S'
_chemical_formula_weight         454.61
_chemical_name_systematic
;
2,4,6-Triisopropyl-N-(6-methoxy-2-methyl-8-quinolyl)benzenesulfonamide
;
_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           SHELXL97
_cell_angle_alpha                83.329(6)
_cell_angle_beta                 89.061(7)
_cell_angle_gamma                78.543(7)
_cell_formula_units_Z            2
_cell_length_a                   9.1402(8)
_cell_length_b                   11.7266(9)
_cell_length_c                   11.8755(9)
_cell_measurement_reflns_used    2832
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      2.25
_cell_volume                     1239.02(18)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED'
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with Sapphire CCD area detector
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10522
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.9142
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.092P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                3152
_reflns_number_total             4896
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp6077.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1239.02(17)
_cod_database_code               2208110
_cod_database_fobs_code          2208110