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_2241017
_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          'C17 H13 N O3 S'
_chemical_formula_moiety         'C17 H13 N O3 S'
_chemical_formula_sum            'C17 H13 N O3 S'
_chemical_formula_weight         311.34
_chemical_name_systematic
;
4-Phenylsulfonyl-3<i>H</i>,4<i>H</i>-cyclopenta[<i>b</i>]indol-1(2<i>H</i>)-one
;
_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                102.706(3)
_cell_angle_beta                 96.552(3)
_cell_angle_gamma                111.989(2)
_cell_formula_units_Z            4
_cell_length_a                   9.8708(6)
_cell_length_b                   12.3914(7)
_cell_length_c                   13.1457(12)
_cell_measurement_reflns_used    5869
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      1.63
_cell_volume                     1419.70(18)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20747
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0542P)^2^+0.3752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                4993
_reflns_number_total             5869
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2558sup1.cif
_cod_data_source_block           II
_cod_database_code               2241017
_cod_database_fobs_code          2241017