Diethyl 2-{[3-(2,4,6-trimethylbenzyl)-1-phenylsulfonyl-1<i>H</i>-indol-2-yl]methylidene}propanedioate
Saravanan, B.; Dhayalan, V.; Mohanakrishnan, A. K.; Chakkaravarthi, G.; Manivannan, V.; Acta Crystallographica Section E 66 (2010) o1509–; doi:10.1107/S1600536810019690

data_2226186
_publ_section_title
;
 Diethyl
 2-{[3-(2,4,6-trimethylbenzyl)-1-phenylsulfonyl-1<i>H</i>-indol-2-yl]methylidene}propanedioate
;
_journal_coeditor_code           IS2550
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1509
_journal_paper_doi               10.1107/S1600536810019690
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C32 H33 N O6 S'
_chemical_formula_moiety         'C32 H33 N O6 S'
_chemical_formula_sum            'C32 H33 N O6 S'
_chemical_formula_weight         559.65
_chemical_name_systematic
;
Diethyl 2-{[3-(2,4,6-trimethylbenzyl)-1-phenylsulfonyl-
1<i>H</i>-indol-2-yl]methylidene}propanedioate
;
_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                78.456(3)
_cell_angle_beta                 87.236(4)
_cell_angle_gamma                86.736(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5103(4)
_cell_length_b                   8.9540(4)
_cell_length_c                   19.6546(10)
_cell_measurement_reflns_used    7772
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.4
_cell_volume                     1463.99(12)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2004)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2004)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2004)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26660
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.06
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7349
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0624
_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^)+(0.1050P)^2^+0.4069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.2112
_reflns_number_gt                4328
_reflns_number_total             7349
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2550.cif
_cod_data_source_block           I
_cod_database_code               2226186
_cod_database_fobs_code          2226186