The crystal structure of 2-[5-(dimethylamino)naphthalene-1-sulfonamido]phenyl 5-(dimethylamino)naphthalene-1-sulfonate
Chainok, Kittipong; Duangthongyou, Tanwawan; Tuntulani, Thawatchai; Chuenka, Apinya; Wannalerse, Boontana; Acta Crystallographica Section E 71 (2015) o721–o722; doi:10.1107/S2056989015016199

data_2241122
_publ_section_title
;
 The crystal structure of
 2-[5-(dimethylamino)naphthalene-1-sulfonamido]phenyl
 5-(dimethylamino)naphthalene-1-sulfonate
;
_journal_coeditor_code           GW2153
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o721
_journal_page_last               o722
_journal_paper_doi               10.1107/S2056989015016199
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C30 H29 N3 O5 S2'
_chemical_formula_moiety         'C30 H29 N3 O5 S2'
_chemical_formula_sum            'C30 H29 N3 O5 S2'
_chemical_formula_weight         575.68
_chemical_name_systematic
;
2-[5-(Dimethylamino)naphthalene-1-sulfonamido]phenyl
5-(dimethylamino)naphthalene-1-sulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.349(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7594(13)
_cell_length_b                   13.3481(14)
_cell_length_c                   16.4331(17)
_cell_measurement_reflns_used    4957
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.05
_cell_volume                     2769.1(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17644
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         3.052
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+1.1669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                2246
_reflns_number_total             3444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gw2153sup1.cif
_cod_data_source_block           I
_cod_database_code               2241122
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              72049
_shelx_res_checksum              1316