<i>cis</i>-(±)-1,2,3,6,11,11a-Hexahydro-6-methyl-4<i>H</i>-benzo[<i>b</i>]quinolizin-4-one
Beckwith, A. L. J.; Joseph, S. P.; Mayadunne, R. T. A.; Willis, A. C.; Acta Crystallographica Section C 51 (1995) 2307–2309; doi:10.1107/S0108270195005750

data_2004156
_publ_contact_author
;
      Dr Anthony C. Willis
      Research School of Chemistry
      Institute of Advanced Studies
      Australian National University
      Canberra
      ACT
      Australia 0200
;
_publ_section_title
<i>cis</i>-(+-)-1,2,3,6,11,11a-Hexahydro-6-methyl-4<i>H</i>-benzo[<i>b</i>]quinolizin-4-one
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2307
_journal_page_last               2309
_journal_paper_doi               10.1107/S0108270195005750
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H17 N O'
_chemical_formula_sum            'C14 H17 N O'
_chemical_formula_weight         215.30
_chemical_name_systematic
;
cis-(+-)-1,2,3,6,11,11a-Hexahydro-6-methyl-4H-benzo[b]quinolizin-4-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.0
_cell_angle_beta                 97.260(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.5410(10)
_cell_length_b                   8.291(2)
_cell_length_c                   15.3660(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      47
_cell_measurement_theta_min      42
_cell_volume                     2343.2(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'xtal: DIFDAT ABSORB SORTRF ADDREF  (Hall & Stewart, 1990)'
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'equatorial graphite'
_diffrn_radiation_source         'Rigaku RU200B rotating Cu anode'
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_av_sigmaI/netI    .016
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2017
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         60.04
_diffrn_reflns_theta_min         4.81
_diffrn_standards_decay_%        8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.56
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       multi-facetted
_exptl_crystal_F_000             927.9
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .167
_refine_diff_density_min         -.218
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.449
_refine_ls_goodness_of_fit_obs   1.555
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         .052
_refine_ls_shift/esd_mean        .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/(\s^2^(F) + 0.0009F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .072
_refine_ls_wR_factor_obs         .063
_reflns_number_observed          1260
_reflns_number_total             1752
_reflns_observed_criterion       'refl observed if Inet > 3\s(Inet)'
_cod_data_source_file            kh1038.cif
_cod_data_source_block           SJ2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/(\s^2^(F) +
0.0009F^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) + 0.0009F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     -C_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004156