3-Ethenyl-1-(4-methylphenylsulfonyl)-1<i>H</i>-indole
Zukerman-Schpector, Julio; Wulf, Glaudeston D.; Stefani, Hélio A.; Vasconcelos, Stanley N. S.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o1829–o1830; doi:10.1107/S1600536812021526

data_2235074
_publ_section_title
;
 3-Ethenyl-1-(4-methylphenylsulfonyl)-1<i>H</i>-indole
;
_journal_coeditor_code           HG5227
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1829
_journal_page_last               o1830
_journal_paper_doi               10.1107/S1600536812021526
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H15 N O2 S'
_chemical_formula_moiety         'C17 H15 N O2 S'
_chemical_formula_sum            'C17 H15 N O2 S'
_chemical_formula_weight         297.37
_chemical_name_systematic
;
3-Ethenyl-1-(4-methylphenylsulfonyl)-1<i>H</i>-indole
;
_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                83.687(3)
_cell_angle_beta                 77.864(3)
_cell_angle_gamma                88.769(3)
_cell_formula_units_Z            4
_cell_length_a                   9.8809(4)
_cell_length_b                   10.0167(3)
_cell_length_c                   15.5280(5)
_cell_measurement_reflns_used    5330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8
_cell_measurement_theta_min      2.9
_cell_volume                     1493.41(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), <i>QMol</i> (Gans & Shalloway, 2001),
DIAMOND (Brandenburg, 2006) and <i>MarvinSketch</i> (ChemAxon,
2009)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
'Agilent SuperNova (Dual, Cu at zero) diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11566
_diffrn_reflns_theta_full        76.00
_diffrn_reflns_theta_max         76.00
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.6410
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0942P)^2^+2.0717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                5505
_reflns_number_total             6103
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5227.cif
_cod_data_source_block           I
_cod_database_code               2235074
_cod_database_fobs_code          2235074