6,7,8,9-Tetrahydro-4-trifluoromethyl-2<i>H</i>-pyrano[3,2-<i>g</i>]quinolin-2-one, (I), and 6,7,8,9-Tetrahydro-9-ethyl-4-trifluoromethyl-2<i>H</i>-pyrano[3,2-<i>g</i>]quinolin-2-one, (II)
Jasinski, Jerry P.; Jasinski, John M.; Li, Yu; Acta Crystallographica Section C 54 (1998) 410–412; doi:10.1107/S0108270197007221

data_2007055
_publ_section_title
;6,7,8,9-Tetrahydro-4-trifluoromethyl-2<i>H</i>-pyrano[3,2-<i>g</i>]quinolin-2-one,
 (I), and
 6,7,8,9-Tetrahydro-9-ethyl-4-trifluoromethyl-2<i>H</i>-pyrano[3,2-<i>g</i>]quinolin-2-one,
 (II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              410
_journal_page_last               412
_journal_paper_doi               10.1107/S0108270197007221
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C15 H14 F3 N1 O2'
_chemical_formula_sum            'C15 H14 F3 N O2'
_chemical_formula_weight         297.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.756(4)
_cell_length_b                   12.613(4)
_cell_length_c                   22.443(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      42.39
_cell_measurement_theta_min      36.79
_cell_volume                     2759.1(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation,  1985)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1988)'
_computing_molecular_graphics    'TEXSAN GRAPHICS'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_measurement_device       ' Rigaku AFC6S diffractometer'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.096
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5158
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0.41
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1154
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.00
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.162
_refine_ls_R_factor_obs          .055
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0548P)^2^+1.0311P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.184
_refine_ls_wR_factor_obs         .127
_reflns_number_observed          2236
_reflns_number_total             4856
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1297.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0548P)^2^+1.0311P] 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^)+(0.0548P)^2^+1.0311P] 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/n'
_cod_original_formula_sum        'C15 H14 F3 N1 O2'
_cod_database_code               2007055