<i>N</i>,<i>N</i>'-Diisopropyl-3,6-dimethoxynaphthalene-2,7-disulfonamide
Song, Zu-Wei; Hu, Zhi-Qiang; Acta Crystallographica Section E 64 (2008) o1499–; doi:10.1107/S1600536808021211

data_2219030
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Diisopropyl-3,6-dimethoxynaphthalene-2,7-disulfonamide
;
_journal_coeditor_code           HG2423
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1499
_journal_paper_doi               10.1107/S1600536808021211
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H26 N2 O6 S2'
_chemical_formula_moiety         'C18 H26 N2 O6 S2'
_chemical_formula_sum            'C18 H26 N2 O6 S2'
_chemical_formula_weight         430.53
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Diisopropyl-3,6-dimethoxynaphthalene-2,7-disulfonamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.229(3)
_cell_length_b                   7.2532(15)
_cell_length_c                   18.035(4)
_cell_measurement_reflns_used    875
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     2139.1(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8740
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.8708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0534P)^2^+0.9298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                4227
_reflns_number_total             4889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2423.cif
_cod_data_source_block           I
_cod_original_cell_volume        2139.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219030
_cod_database_fobs_code          2219030