1,1,1-Tris(phenylsulfonyloxymethyl)ethane
Fujihara, Takashi; Shioji, Eri; Nagasawa, Akira; Acta Crystallographica Section E 63 (2007) o3628–o3628; doi:10.1107/S1600536807035507

data_2214495
_publ_section_title
;
 1,1,1-Tris(phenylsulfonyloxymethyl)ethane
;
_journal_coeditor_code           AT2347
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3628
_journal_page_last               o3628
_journal_paper_doi               10.1107/S1600536807035507
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H24 O9 S3'
_chemical_formula_moiety         'C23 H24 O9 S3'
_chemical_formula_sum            'C23 H24 O9 S3'
_chemical_formula_weight         540.60
_chemical_name_common            1,1,1-Tris(benzenesulfonyloxymethyl)ethane
_chemical_name_systematic
;
1,1,1-Tris(phenylsulfonyloxymethyl)ethane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.164(2)
_cell_angle_beta                 85.096(3)
_cell_angle_gamma                87.685(2)
_cell_formula_units_Z            2
_cell_length_a                   5.8962(5)
_cell_length_b                   14.6650(14)
_cell_length_c                   15.1812(14)
_cell_measurement_reflns_used    2403
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.41
_cell_volume                     1222.28(19)
_computing_cell_refinement       'SAINT-W2K/NT (Bruker, 2003)'
_computing_data_collection       'SMART-W2K/NT (Bruker, 2003)'
_computing_data_reduction        SAINT-W2K/NT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  SHELXTL-NT
_computing_structure_solution    'SHELXTL-NT (Bruker, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9027
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  300
_diffrn_standards_number         69
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.9192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.5823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                4717
_reflns_number_total             5782
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2347.cif
_cod_data_source_block           I
_cod_database_code               2214495
_cod_database_fobs_code          2214495