<i>endo</i>-6,<i>syn</i>-7-Dichloro-<i>exo</i>-6-phenylsulfonylbicyclo[3.1.1]heptane
Oleg Ya. Borbulevych; Aleksey V. Semenov; Victor A. Vasin; Vyachislav V. Razin; Acta Crystallographica Section E 58 (2002) o925–o926; doi:10.1107/S1600536802013016

data_2201555
_publ_section_title
<i>endo</i>-6,<i>syn</i>-7-Dichloro-<i>exo</i>-6-phenylsulfonylbicyclo[3.1.1]heptane
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o925
_journal_page_last               o926
_journal_paper_doi               10.1107/S1600536802013016
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C13 H14 Cl2 O2 S'
_chemical_formula_moiety         'C13 H14 Cl2 O2 S'
_chemical_formula_sum            'C13 H14 Cl2 O2 S'
_chemical_formula_weight         305.20
_chemical_name_systematic
;
endo-6,syn-7-Dichloro-exo-6-phenylsulphonylbicyclo[3.1.1]heptane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.58(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.162(4)
_cell_length_b                   16.710(11)
_cell_length_c                   13.403(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1377.4(15)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       \q/2\q
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2602
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'squared prism'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0625P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                1699
_reflns_number_total             2372
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6150.cif
_cod_data_source_block           2
_cod_original_cell_volume        1377.3(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201555
_cod_database_fobs_code          2201555