Crystal structures of functional building blocks derived from bis(benzo[b]thiophen-2-yl)methane.
Katzsch, Felix; Gruber, Tobias; Weber, Edwin; Acta crystallographica. Section C, Structural chemistry 72 (2016) 679–684; doi:10.1107/S2053229616012973

data_2311860
_publ_section_title
;
 Crystal structures of functional building blocks derived from
 bis(benzo[b]thiophen-2-yl)methane.
;
_journal_coeditor_code           EG3204
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              679
_journal_page_last               684
_journal_paper_doi               10.1107/S2053229616012973
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C22 H20 O S2 Si'
_chemical_formula_moiety         'C22 H20 O S2 Si'
_chemical_formula_sum            'C22 H20 O S2 Si'
_chemical_formula_weight         392.59
_chemical_name_systematic
;
1,1-Bis(benzo[<i>b</i>]thiophen-2-yl)-3-(trimethylsilyl)prop-2-yn-1-ol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3755(5)
_cell_length_b                   17.0998(4)
_cell_length_c                   5.96560(10)
_cell_measurement_reflns_used    4265
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.44
_cell_measurement_theta_min      2.42
_cell_volume                     1976.51(8)
_computing_cell_refinement
;
SAINT-NT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT-NT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012)
;
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;
SHELXTL (Sheldrick, 2008)
;
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;
SHELXL2014 (Sheldrick, 2015)
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SHELXS97 (Sheldrick, 2008)
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'Bruker Kappa goniometer with an APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0160
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_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.102
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.9385
_exptl_absorpt_correction_T_min  0.8279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.19
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_refine_ls_R_factor_all          0.0400
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.8238P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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