Two <i>cis</i> Ring-Fused <i>exo</i> <i>N</i>-Aryl Heterocycles: 1-Phenyl-2-(2,4,6-trimethylphenyl)decahydroquinolin-4-one and 1-(4-Trifluoromethylphenyl)-2-phenyldecahydroquinolin-4-one
Nogue, D.; Paugam, R.; Wartski, L.; Nierlich, M.; Vigner, D.; Lance, M.; Acta Crystallographica Section C 52 (1996) 207–210; doi:10.1107/S0108270195009036

data_2004430
_publ_section_title
;
 Two <i>cis</i> Ring-Fused <i>exo</i> <i>N</i>-Aryl Heterocycles:
 1-Phenyl-2-(2,4,6-trimethylphenyl)decahydroquinolin-4-one and
 1-(4-Trifluoromethylphenyl)-2-phenyldecahydroquinolin-4-one
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              207
_journal_page_last               210
_journal_paper_doi               10.1107/S0108270195009036
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C22 H22 F3 N O'
_chemical_formula_sum            'C22 H22 F3 N O'
_chemical_formula_weight         373.42
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.20(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.150(1)
_cell_length_b                   12.214(2)
_cell_length_c                   10.944(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     937.5(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1397
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.87
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1043
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          1043
_reflns_number_total             1331
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1188.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        937.6(3)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004430