Crystal structures of three indole derivatives: 3-ethnyl-2-methyl-1-phenylsulfonyl-1<i>H</i>-indole, 4-phenylsulfonyl-3<i>H</i>,4<i>H</i>-cyclopenta[<i>b</i>]indol-1(2<i>H</i>)-one and 1-{2-[(<i>E</i>)-2-(5-chloro-2-nitrophenyl)ethenyl]-1-phenylsulfonyl-1<i>H</i>-indol-3-yl}ethan-1-one chloroform monosolvate
Gopinath, S.; Sethusankar, K.; Ramalingam, Bose Muthu; Mohanakrishnan, Arasambattu K.; Acta Crystallographica Section E 71 (2015) 1036–1041; doi:10.1107/S2056989015014917

data_2241018
_publ_section_title
;
 Crystal structures of three indole derivatives:
 3-ethnyl-2-methyl-1-phenylsulfonyl-1<i>H</i>-indole,
 4-phenylsulfonyl-3<i>H</i>,4<i>H</i>-cyclopenta[<i>b</i>]indol-1(2<i>H</i>)-one
 and
 1-{2-[(<i>E</i>)-2-(5-chloro-2-nitrophenyl)ethenyl]-1-phenylsulfonyl-1<i>H</i>-indol-3-yl}ethan-1-one
 chloroform monosolvate
;
_journal_coeditor_code           BG2558
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1036
_journal_page_last               1041
_journal_paper_doi               10.1107/S2056989015014917
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C24 H17 Cl N2 O5 S, C H Cl3'
_chemical_formula_moiety         'C24 H17 Cl N2 O5 S, C H Cl3'
_chemical_formula_sum            'C25 H18 Cl4 N2 O5 S'
_chemical_formula_weight         600.27
_chemical_name_systematic
'1-{2-[(<i>E</i>)-2-(5-Chloro-2-nitrophenyl)ethenyl]-1-phenylsulfonyl-1<i>H</i>-indol-3-yl}ethan-1-one chloroform monosolvate'
_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                104.9070(11)
_cell_angle_beta                 108.2350(9)
_cell_angle_gamma                91.5810(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5856(3)
_cell_length_b                   11.2767(4)
_cell_length_c                   13.1782(4)
_cell_measurement_reflns_used    4579
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.15
_cell_volume                     1298.32(7)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and  PLATON  (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w & \f scans'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25757
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.765
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0647P)^2^+1.2652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                4054
_reflns_number_total             4579
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2558sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        1298.31(7)
_cod_database_code               2241018
_cod_database_fobs_code          2241018