The 7-azanorbornane nucleus of epibatidine: 7-azabicyclo[2.2.1]heptan-7-ium chloride
Britvin, Sergey N.; Rumyantsev, Andrey M.; Acta Crystallographica Section E 73 (2017) 1385–1388; doi:10.1107/S2056989017012105

data_2242297
_publ_section_title
;
 The 7-azanorbornane nucleus of epibatidine:
 7-azabicyclo[2.2.1]heptan-7-ium chloride
;
_journal_coeditor_code           ZL2713
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1385
_journal_page_last               1388
_journal_paper_doi               10.1107/S2056989017012105
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C6 H12 N +, Cl -'
_chemical_formula_moiety         'C6 H12 N +, Cl -'
_chemical_formula_sum            'C6 H12 Cl N'
_chemical_formula_weight         133.6205
_chemical_name_common            '7-Azabicyclo[2.2.1]heptane hydrochloride'
_chemical_name_systematic
;
7-Azabicyclo[2.2.1]heptan-7-ium chloride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   mixed
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_cell_length_b                   8.7029(8)
_cell_length_c                   8.7336(5)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.74
_cell_measurement_theta_min      3.23
_cell_volume                     695.71(9)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a) and <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3239
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.975
_diffrn_reflns_theta_min         3.230
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.209
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_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.19(9)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         777
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.1322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                769
_reflns_number_total             777
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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_cod_database_fobs_code          2242297
_shelx_hkl_checksum              47105
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