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_2007054
_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         'C13 H10 F3 N1 O2'
_chemical_formula_sum            'C13 H10 F3 N O2'
_chemical_formula_weight         269.2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.740(10)
_cell_angle_beta                 95.040(10)
_cell_angle_gamma                111.337(10)
_cell_formula_units_Z            2
_cell_length_a                   11.044(2)
_cell_length_b                   11.809(2)
_cell_length_c                   4.6958(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      47.47
_cell_measurement_theta_min      41.05
_cell_volume                     566.13(17)
_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'
_diffrn_measurement_method       '\w 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  0.037
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2114
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1321
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             276
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.049(6)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0471P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.107
_refine_ls_wR_factor_obs         .092
_reflns_number_observed          1386
_reflns_number_total             2001
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1297.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0471P] 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^)+(0.0478P)^2^+0.0471P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        566.1(2)
_cod_original_formula_sum        'C13 H10 F3 N1 O2'
_cod_database_code               2007054