Crystal structure of (<i>E</i>)-diethyl 2-[(1-phenylsulfonyl-1<i>H</i>-indol-3-yl)methylidene]succinate
Umadevi, M.; Raju, Potharaju; Yamuna, R.; Mohanakrishnan, Arasambattu K.; Chakkaravarthi, G.; Acta Crystallographica Section E 71 (2015) o1029–o1030; doi:10.1107/S2056989015023075

data_2241403
_publ_section_title
;
 Crystal structure of (<i>E</i>)-diethyl
 2-[(1-phenylsulfonyl-1<i>H</i>-indol-3-yl)methylidene]succinate
;
_journal_coeditor_code           RK2433
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1029
_journal_page_last               o1030
_journal_paper_doi               10.1107/S2056989015023075
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H23 N O6 S'
_chemical_formula_moiety         'C23 H23 N O6 S'
_chemical_formula_sum            'C23 H23 N O6 S'
_chemical_formula_weight         441.48
_chemical_name_systematic
;
(<i>E</i>)-Diethyl
2-[(1-phenylsulfonyl-1<i>H</i>-indol-3-yl)methylidene]succinate
;
_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                 91.121(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3458(8)
_cell_length_b                   24.657(2)
_cell_length_c                   10.9448(9)
_cell_measurement_reflns_used    6504
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.5
_cell_volume                     2251.8(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31225
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.49
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.9474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4631
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0555P)^2^+0.8923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                2889
_reflns_number_total             4631
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2433sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2241403
_cod_database_fobs_code          2241403