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_2007197
_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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                98.39(3)
_cell_angle_beta                 114.84(3)
_cell_angle_gamma                88.36(3)
_cell_formula_units_Z            2
_cell_length_a                   8.543(3)
_cell_length_b                   12.760(4)
_cell_length_c                   7.800(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      10.0
_cell_volume                     762.8(5)
_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 scans'
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.1359
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3375
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.252
_refine_ls_extinction_coef       0.006(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.978
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_obs          .0587
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0878P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1861
_refine_ls_wR_factor_obs         .1354
_reflns_number_observed          1149
_reflns_number_total             2506
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qb0034.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0878P)^2^] 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^)+(0.0878P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007197