6-Substituted 2-azabicyclo[2.2.1]hept-5-enes by nitrogen-directed radical rearrangement: synthesis of an epibatidine analogue with high binding affinity at the nicotinic acetylcholine receptorElectronic supplementary information (ESI) available: details of biological studies. See http://www.rsc.org/suppdata/p1/b1/b107414h/
Hodgson, David M.; Maxwell, Christopher R.; Wisedale, Richard; Matthews, Ian R.; Carpenter, Kate J.; Dickenson, Anthony H.; Wonnacott, Susan; Journal of the Chemical Society, Perkin Transactions 1  (2001) 3150–; doi:10.1039/b107414h

data_7213506
_publ_contact_author
;
Dr David M. Hodgson
Dyson Perrins Laboratory
Oxford University
South Parks Road
Oxford
OX1 3QY
UNITED KINGDOM

Email : DAVID.HODGSON@CHEM.OX.AC.UK
;
_publ_section_title
;
 6-Substituted 2-azabicyclo[2.2.1]hept-5-enes by nitrogen-directed radical
 rearrangement: synthesis of an epibatidine analogue with high binding
 affinity at the nicotinic acetylcholine receptorElectronic supplementary
 information (ESI) available: details of biological studies. See
 http://www.rsc.org/suppdata/p1/b1/b107414h/
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3150
_journal_paper_doi               10.1039/b107414h
_journal_year                    2001
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C16 H21 Cl1 N2 O2 '
_chemical_formula_sum            'C16 H21 Cl N2 O2'
_chemical_formula_weight         308.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             98-11-06
_audit_creation_method           CRYSTALS
_cell_angle_alpha                85.74(1)
_cell_angle_beta                 87.21(1)
_cell_angle_gamma                83.12(1)
_cell_formula_units_Z            2.00
_cell_length_a                   6.225(1)
_cell_length_b                   10.446(1)
_cell_length_c                   12.497(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      43
_cell_measurement_theta_min      21
_cell_volume                     803.9(2)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1996)'
_computing_data_collection       'DIP2000 software (Enraf-Nonius)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       '  Enraf-nonius DIP2020 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3474
_diffrn_reflns_theta_max         71.91
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        1.67
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.17
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '\y scan,(North et al, 1968)'
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             329.50
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.60
_refine_ls_abs_structure_details ' from Flack enantiopole 0.000'
_refine_ls_extinction_coef       238.8(111)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0912
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2841
_refine_ls_R_factor_obs          0.0597
_refine_ls_shift/esd_max         0.034739
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0643
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_observed          2841
_reflns_number_total             3165
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b107414hsup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        803.84
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C16 H21 Cl1 N2 O2 '
_cod_database_code               7213506