7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane 3-Oxide
Hossain, M. B.; van der Helm, D.; Sangiah, S.; Berlin, K. D.; Acta Crystallographica Section C 52 (1996) 995–998; doi:10.1107/S0108270195015447

data_2004698
_publ_section_title
;
 7-Benzyl-3-thia-7-azabicyclo[3.3.1]nonane 3-Oxide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              995
_journal_page_last               998
_journal_paper_doi               10.1107/S0108270195015447
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C14 H19 N O S'
_chemical_formula_sum            'C14 H19 N O S'
_chemical_formula_weight         249.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 104.66(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.084(3)
_cell_length_b                   6.5270(10)
_cell_length_c                   15.397(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    138
_cell_measurement_theta_max      18
_cell_measurement_theta_min      11
_cell_volume                     1272.1(4)
_computing_cell_refinement       'local least-squares cell refinement program'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local data reduction program'
_computing_molecular_graphics
'ORTEP (Johnson, 1965) and PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2740
_diffrn_reflns_theta_max         26.5
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.19
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.9
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2073
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          2073
_reflns_number_total             2618
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1188.cif
_cod_data_source_block           bk1188a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1272.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004698