(5<i>SR</i>,6<i>RS</i>)-6-Phenyl-5-(phenylsulfonylacetyl)bicyclo[2.2.1]hept-2-ene
Pei, Wen; Shao, Yueshui; Sun, Li; Acta Crystallographica Section E 60 (2004) o374–o375; doi:10.1107/S1600536804002089

data_2203328
_publ_section_title
(5<i>SR</i>,6<i>RS</i>)-6-Phenyl-5-(phenylsulfonylacetyl)bicyclo[2.2.1]hept-2-ene
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o374
_journal_page_last               o375
_journal_paper_doi               10.1107/S1600536804002089
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C21 H20 O3 S'
_chemical_formula_moiety         'C21 H20 O3 S'
_chemical_formula_sum            'C21 H20 O3 S'
_chemical_formula_weight         352.45
_chemical_melting_point          114
_chemical_name_systematic
;
(5SR,6RS)-6-Phenyl-5-(phenylsulfonylacetyl)bicyclo[2.2.1]hept-2-ene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                107.3190(10)
_cell_angle_beta                 104.5090(10)
_cell_angle_gamma                104.8535(9)
_cell_formula_units_Z            2
_cell_length_a                   8.6363(3)
_cell_length_b                   9.6144(3)
_cell_length_c                   12.0887(4)
_cell_measurement_reflns_used    3777
_cell_measurement_temperature    297.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     866.18(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 2003)'
_computing_molecular_graphics    'Please provide missing details'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9926
_diffrn_measured_fraction_theta_max 0.9907
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16666
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       chunk
_exptl_crystal_F_000             372.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2689
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = (4Fo^2^)/[0.0016Fo^2^ + 3\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                2686
_reflns_number_total             3939
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6341.cif
_cod_data_source_block           I
_cod_original_cell_volume        866.19(5)
_cod_database_code               2203328
_cod_database_fobs_code          2203328