[1<i>R</i>,2<i>R</i>,5(1')<i>S</i>,9<i>R</i>,2'<i>R</i>,4'<i>R</i>,5'<i>S</i>]-2,10,10-Triméthyl-3-oxa-6-azatricyclo[7,1,1,0^2,7^]undeca-5-spiro[1'(2',4',5'-triméthylcyclohexane)]-6-ène-4-one
Chiaroni, A.; Riche, C.; Lavergne, J.-P.; Sadoune, M.; Viallefont, P.; Vidal, Y.; Acta Crystallographica Section C 50 (1994) 1122–1124; doi:10.1107/S0108270193013903

data_2009900
_publ_contact_author
;
      Dr Claude Riche
      Institut de Chimie des Substances Naturelles
      CNRS
      91198 Gif-sur-Yvette CEDEX
      France
;
_publ_section_title
'[1<i>R</i>,2<i>R</i>,5(1')<i>S</i>,9<i>R</i>,2'<i>R</i>,4'<i>R</i>,5'<i>S</i>]-2,10,10-Trim\'ethyl-3-oxa-6-azatricyclo[7,1,1,0^2,7^]undeca-5-spiro[1'(2',4',5'-trim\'ethylcyclohexane)]-6-\`ene-4-one'
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1122
_journal_page_last               1124
_journal_paper_doi               10.1107/S0108270193013903
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H31 N O2'
_chemical_formula_sum            'C20 H31 N O2'
_chemical_formula_weight         317.47
_chemical_melting_point          391
_chemical_name_systematic
;
 (1R,2R,5(1')S,9R,2'R,4'R,5'S)-2,10,10-
trim\'ethyl-3-oxa-6-azatricyclo[7.1.1.0^2,7^]undeca-5-spiro[1'(2',4',5'-
trim\'ethylcyclohexane)]-6-\`ene-4-one
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_type_scat_source
International_Tables_for_Xray_Crystallography_(1974,_Vol._IV_Table_2.2B)
_cell_angle_alpha                84.65(3)
_cell_angle_beta                 94.83(2)
_cell_angle_gamma                100.80(3)
_cell_formula_units_Z            1
_cell_length_a                   6.241(6)
_cell_length_b                   7.319(7)
_cell_length_c                   10.505(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      15.0
_cell_volume                     468.2(9)
_computing_data_collection       'Enraf-Nonius CAD-4 software (1989)'
_computing_data_reduction        'NONIUS (Riche, 1989) '
_computing_molecular_graphics    'R3M  (Riche, 1983); ORTEP (Johnson, 1963)'
_computing_publication_material  'ACTACIF (Riche, 1992)'
_computing_structure_refinement  'SHELX76   (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1728
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         4.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.52
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.13
_exptl_crystal_description       prism
_exptl_crystal_F_000             173.00
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.98
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1564
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/(\s^2^(F) +  0.0000 F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1564
_reflns_number_total             1642
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1094.cif
_cod_data_source_block           spiro
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/(\s^2^(F) + 0.0000
F^2^)' 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) +
0.0000 F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009900