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_4023297
_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 H14 F5 N O2 '
_chemical_formula_sum            'C17 H14 F5 N O2'
_chemical_formula_weight         359.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Wed May 30 20:36:29 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 107.785(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.455(1)
_cell_length_b                   14.183(3)
_cell_length_c                   11.467(3)
_cell_measurement_reflns_used    5859
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1619.2(5)
_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 0.9233
_diffrn_measured_fraction_theta_max 0.9233
_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  0.013
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11539
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.685
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2816
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.0140
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00462|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                2816
_reflns_number_total             3432
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo702568z-File002.cif
_cod_data_source_block           katagiri117
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H14 F5 N O2 '
_cod_database_code               4023297