1-Ethyl-2-phenyl-3-[2-(trimethylsilyl)ethynyl]-1<i>H</i>-indole
Baglai, Iaroslav; Maraval, Valérie; Duhayon, Carine; Chauvin, Remi; Acta Crystallographica Section E 69 (2013) o921–o922; doi:10.1107/S1600536813012671

data_2238093
_publ_section_title
;
 1-Ethyl-2-phenyl-3-[2-(trimethylsilyl)ethynyl]-1<i>H</i>-indole
;
_journal_coeditor_code           XU5700
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o921
_journal_page_last               o922
_journal_paper_doi               10.1107/S1600536813012671
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H23 N1 Si1'
_chemical_formula_moiety         'C21 H23 N1 Si1'
_chemical_formula_sum            'C21 H23 N Si'
_chemical_formula_weight         317.51
_chemical_melting_point          359
_chemical_name_systematic
;
1-Ethyl-2-phenyl-3-[2-(trimethylsilyl)ethynyl]-1<i>H</i>-indole
;
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 111.954(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6271(6)
_cell_length_b                   9.3928(5)
_cell_length_c                   16.6616(8)
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    100
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1832.83(16)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26426
_diffrn_reflns_theta_full        25.246
_diffrn_reflns_theta_max         28.051
_diffrn_reflns_theta_min         2.538
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3032
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0006524
_refine_ls_shift/su_mean         0.0000405
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are 0.191, 0.134 and 0.621E-01, and x= Fcalc/Fmax
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0681
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0388
_reflns_number_gt                3254
_reflns_number_total             4320
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            xu5700.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H23 N1 Si1'
_cod_database_code               2238093
_cod_database_fobs_code          2238093