One-Pot Synthesis of 3-Fluoro-4-(trifluoromethyl)quinolines from Pentafluoropropen-2-ol and Their Molecular Modification
Tsuyoshi Hosokawa; Akemi Matsumura; Toshimasa Katagiri; Kenji Uneyama; Journal of Organic Chemistry 73 (2008) 1468–1474; doi:10.1021/jo702568z

data_4023296
_publ_section_title
;
 One-Pot Synthesis of 3-Fluoro-4-(trifluoromethyl)quinolines
 from Pentafluoropropen-2-ol and Their Molecular Modification
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1468
_journal_page_last               1474
_journal_paper_doi               10.1021/jo702568z
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C17 H11 F4 N O '
_chemical_formula_sum            'C17 H11 F4 N O'
_chemical_formula_weight         321.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Thu May 31 16:52:10 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 107.867(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4092(6)
_cell_length_b                   18.552(2)
_cell_length_c                   10.841(1)
_cell_measurement_reflns_used    10117
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     1418.3(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9412
_diffrn_measured_fraction_theta_max 0.9412
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10627
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2118
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.0059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00990|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                2118
_reflns_number_total             3056
_reflns_threshold_expression     F^2^>5.0\s(F^2^)
_cod_data_source_file            jo702568z-File001.cif
_cod_data_source_block           katagiri118
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C17 H11 F4 N O '
_cod_database_code               4023296