Ritter reactions. Part 14. Rearrangement of 3,3,7,7-tetramethyl-6-methylidenebicyclo[3.3.1]nonan-2-one
Djaidi, Djamal; Leung, Ivy S. H.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; Journal of the Chemical Society, Perkin Transactions 1  (2000) 2037–; doi:10.1039/b002544p

data_7213342
_publ_section_title
;
 Ritter reactions. Part 14. Rearrangement of
 3,3,7,7-tetramethyl-6-methylidenebicyclo[3.3.1]nonan-2-one
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              2037
_journal_paper_doi               10.1039/b002544p
_journal_year                    2000
_chemical_formula_moiety         'C16 H27 N O2'
_chemical_formula_sum            'C16 H27 N O2'
_chemical_formula_weight         265.4
_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
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 96.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.730(5)
_cell_length_b                   11.477(4)
_cell_length_c                   9.621(4)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      24
_cell_measurement_theta_min      20
_cell_volume                     1506.5(10)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2362
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1083
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                1083
_reflns_number_total             2227
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b002544psup1.cif
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_cod_original_cell_volume        1507(1)
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_cod_database_code               7213342