3-(Trimethylsilyl)prop-2-ynyl <i>p</i>-toluenesulfonate
Schmitt, Devin C.; Morales, Guillermo A.; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 67 (2011) o3110–; doi:10.1107/S1600536811043595

data_2232242
_publ_section_title
;
 3-(Trimethylsilyl)prop-2-ynyl <i>p</i>-toluenesulfonate
;
_journal_coeditor_code           FJ2461
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3110
_journal_paper_doi               10.1107/S1600536811043595
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H18 O3 S1 Si1'
_chemical_formula_moiety         'C13 H18 O3 S1 Si1'
_chemical_formula_sum            'C13 H18 O3 S Si'
_chemical_formula_weight         282.42
_chemical_name_systematic
;
3-(Trimethylsilyl)prop-2-ynyl <i>p</i>-toluenesulfonate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.471(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6857(4)
_cell_length_b                   12.9413(5)
_cell_length_c                   11.8793(4)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    4768
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.999
_cell_measurement_theta_min      2.546
_cell_volume                     1506.83(10)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \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  0.0411
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9135
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.88
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     177
_refine_ls_number_reflns         4721
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.7293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                3257
_reflns_number_total             4721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2461.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232242
_cod_database_fobs_code          2232242