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_7213341
_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, H2 O'
_chemical_formula_sum            'C16 H29 N O3'
_chemical_formula_weight         283.4
_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                 111.55(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.444(6)
_cell_length_b                   7.241(1)
_cell_length_c                   13.329(5)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      24
_cell_measurement_theta_min      20
_cell_volume                     1565.9(8)
_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  0.023
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3063
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624.0
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.50
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1935
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.003
_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         0.061
_reflns_number_gt                1935
_reflns_number_total             2962
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b002544psup1.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7213341