Vinyl sulfones
Wong, Jessica H.; Olmstead, Marilyn M.; Fettinger, James C.; Gervay-Hague, Jacquelyn; Acta Crystallographica Section C 64 (2008) o132–o136; doi:10.1107/S0108270108002692

data_2016516
_publ_section_title
;
 Vinyl sulfones
;
_journal_coeditor_code           SK3201
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o132
_journal_page_last               o136
_journal_paper_doi               10.1107/S0108270108002692
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H23 O5 P S'
_chemical_formula_moiety         'C15 H23 O5 P S'
_chemical_formula_sum            'C15 H23 O5 P S'
_chemical_formula_weight         346.36
_chemical_name_systematic
;
(2-phenylethenylsulfonylmethyl)phosphonate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.769(4)
_cell_angle_beta                 89.938(4)
_cell_angle_gamma                63.533(4)
_cell_formula_units_Z            4
_cell_length_a                   8.933(3)
_cell_length_b                   10.014(3)
_cell_length_c                   22.059(7)
_cell_measurement_reflns_used    8053
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.32
_cell_volume                     1731.5(10)
_computing_cell_refinement       'SAINT (Version 7.23; Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Version 7.23; Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Version 5.1; Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15459
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0394P)^2^+1.4392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                7462
_reflns_number_total             7911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3201.cif
_cod_data_source_block           I
_cod_database_code               2016516
_cod_database_fobs_code          2016516