3,3-Diphenyl-6-(<i>p</i>-toluenesulfonyl)-6-aza-3-silabicyclo[3.1.0]hexane
Matthews, Jennifer L.; McArthur, Duncan R.; Muir, Kenneth W.; White, David N.J.; Acta Crystallographica Section C 57 (2001) 120–122; doi:10.1107/S0108270100015638

data_2011716
_publ_section_title
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 3,3-Diphenyl-6-(<i>p</i>-toluenesulfonyl)-6-aza-3-silabicyclo[3.1.0]hexane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              120
_journal_page_last               122
_journal_paper_doi               10.1107/S0108270100015638
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C23 H23 N1 O2 S1 Si1'
_chemical_formula_sum            'C23 H23 N O2 S Si'
_chemical_formula_weight         405.57
_chemical_melting_point          370
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.4400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.29550(10)
_cell_length_b                   8.60760(10)
_cell_length_c                   26.5354(3)
_cell_measurement_reflns_used    39587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      1
_cell_volume                     2109.75(4)
_computing_cell_refinement       'SCALEPACK and DENZO'
_computing_data_collection
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'SCALEPACK and DENZO'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .951
_diffrn_measured_fraction_theta_max .951
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            26689
_diffrn_reflns_theta_full        34.94
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .229
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .47
_refine_diff_density_min         -.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.7900P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .116
_reflns_number_gt                7613
_reflns_number_total             8784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011716
_cod_database_fobs_code          2011716