(5<i>R</i>,6<i>S</i>)-6-Methyl-5-(phenylsulfonylacetyl)bicyclo[2.2.1]hept-2-ene
Wen Pei; Yongjiang Wang; Mengzhan Sun; Xiaobo Xiong; Changquan Yu; Acta Crystallographica Section E 63 (2007) o2142–o2143; doi:10.1107/S1600536807014006

data_2213439
_publ_section_title
(5<i>R</i>,6<i>S</i>)-6-Methyl-5-(phenylsulfonylacetyl)bicyclo[2.2.1]hept-2-ene
_journal_coeditor_code           LH2333
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2142
_journal_page_last               o2143
_journal_paper_doi               10.1107/S1600536807014006
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C16 H18 O3 S '
_chemical_formula_sum            'C16 H18 O3 S'
_chemical_formula_weight         290.38
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.5233(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.2342(3)
_cell_length_b                   5.81410(10)
_cell_length_c                   12.3584(3)
_cell_measurement_reflns_used    4849
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.0
_cell_volume                     728.44(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO  (Rigaku,1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2004)'
_computing_molecular_graphics    'Ortep3 for windows (Farrugia,1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97         (Sheldrick, 1997)'
_computing_structure_solution    'SIR97       (Altomare et al.,1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7013
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             308.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details 'Flack (1983): 1251 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.067(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3074
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                2761
_reflns_number_total             3074
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            lh2333.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C16 H18 O3 S '
_cod_database_code               2213439
_cod_database_fobs_code          2213439