The (1<i>S</i>,9a<i>R</i>) and (1<i>S</i>,9a<i>S</i>) Relative Configurations of 3-Fluoro-1,9a-dihydro-1-phenyl-1,2-bis(trifluoromethyl)-4<i>H</i>-quinolizin-4-one
Swenson, Dale C.; Yamamoto, Michiharu; Burton, Donald J.; Acta Crystallographica Section C 54 (1998) IUC9800009–; doi:10.1107/S0108270198099752

data_2007198
_publ_section_title
;The (1<i>S</i>,9a<i>R</i>) and (1<i>S</i>,9a<i>S</i>) Relative Configurations
 of
 3-Fluoro-1,9a-dihydro-1-phenyl-1,2-bis(trifluoromethyl)-4<i>H</i>-quinolizin-4-one
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800009
_journal_paper_doi               10.1107/S0108270198099752
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C17 H10 F7 N O'
_chemical_formula_sum            'C17 H10 F7 N O'
_chemical_formula_weight         377.26
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.533(2)
_cell_length_b                   10.306(3)
_cell_length_c                   20.139(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      8
_cell_volume                     1557.0(7)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL v5.0 (Sheldrick, 1995)'
_computing_publication_material  'SHELXTL v5.0 (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXTL v5.0 (Sheldrick, 1995)'
_computing_structure_solution    'direct methods (MULTAN, Main, et.al.,1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8055
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.166
_refine_ls_extinction_coef       0.0087(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.031
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_restrained_S_obs      1.031
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_obs          .0379
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.4230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1268
_refine_ls_wR_factor_obs         .0969
_reflns_number_observed          2291
_reflns_number_total             3808
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qb0034.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.4230P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0398P)^2^+0.4230P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007198