{<i>N</i>,<i>N</i>-Bis[3-(phenylysulfanyl)-1-(phenylsulfonyl)indol-2-ylmethyl]amino}acetaldehyde dimethyl acetal
M. Yogavel; D. Velmurugan; P. C. Srinivasan; H.-K. Fun; Acta Crystallographica Section E 61 (2005) o3205–o3207; doi:10.1107/S160053680502790X

data_2206863
_publ_section_title
;{<i>N</i>,<i>N</i>-Bis[3-(phenylysulfanyl)-1-(phenylsulfonyl)indol-2-ylmethyl]amino}acetaldehyde
 dimethyl acetal
;
_journal_coeditor_code           BT6700
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3205
_journal_page_last               o3207
_journal_paper_doi               10.1107/S160053680502790X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C46 H41 N3 O6 S4'
_chemical_formula_moiety         'C46 H41 N3 O6 S4'
_chemical_formula_sum            'C46 H38 N3 O6 S4'
_chemical_formula_weight         857.03
_chemical_name_systematic
;
{N,N-Bis[3-(phenylysulfanyl)-1-(phenylsulfonyl)indol-2-
ylmethyl]amino}acetaldehyde dimethyl acetal
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.8460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.71460(10)
_cell_length_b                   23.89390(10)
_cell_length_c                   16.8782(3)
_cell_measurement_reflns_used    8042
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      1.48
_cell_volume                     4318.81(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ZORTEP (Zsolnai, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type
;
Siemens SMART CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29148
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10689
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.0738
_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^)+(0.0814P)^2^+1.9503P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                5223
_reflns_number_total             10689
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6700.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206863