2-(1,2-Dimethyl-1<i>H</i>-indol-3-yl)-1-{5-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylthiophen-3-yl}-3,3,4,4,5,5-hexafluorocyclopent-1-ene
Wang, Li-qin; Yan, Liu-shui; Liu, Gang; Acta Crystallographica Section E 67 (2011) o3051–; doi:10.1107/S1600536811043509

data_2232410
_publ_section_title
;
 2-(1,2-Dimethyl-1<i>H</i>-indol-3-yl)-1-{5-[3-(1,3-dioxolan-2-yl)phenyl]-2-methylthiophen-3-yl}-3,3,4,4,5,5-hexafluorocyclopent-1-ene
;
_journal_coeditor_code           NG5249
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3051
_journal_paper_doi               10.1107/S1600536811043509
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C29 H23 F6 N O2 S'
_chemical_formula_moiety         'C29 H23 F6 N O2 S'
_chemical_formula_sum            'C29 H23 F6 N O2 S'
_chemical_formula_weight         563.54
_chemical_name_systematic
;
2-(1,2-Dimethyl-1<i>H</i>-indol-3-yl)-1-{5-[3-(1,3-dioxolan-2-yl)phenyl]-
2-methylthiophen-3-yl}-3,3,4,4,5,5-hexafluorocyclopent-1-ene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.1510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7364(13)
_cell_length_b                   9.8983(12)
_cell_length_c                   24.020(3)
_cell_measurement_reflns_used    8530
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.48
_cell_volume                     2548.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w 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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22213
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.9063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.7890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                4512
_reflns_number_total             5816
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5249.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232410
_cod_database_fobs_code          2232410