Copper-catalyzed trifluoromethylation of alkenes: synthesis of trifluoromethylated benzoxazines.
Jana, Sadhan; Ashokan, Athira; Kumar, Shailesh; Verma, Ajay; Kumar, Sangit; Organic & biomolecular chemistry 13 (2015) 8411–8415; doi:10.1039/c5ob01196e

data_7154574
_publ_section_title
;
 Copper-catalyzed trifluoromethylation of alkenes: synthesis of
 trifluoromethylated benzoxazines.
;
_journal_issue                   31
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8411
_journal_page_last               8415
_journal_paper_doi               10.1039/c5ob01196e
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C22  H16  N1  O1  F3'
_chemical_formula_sum            'C22 H16 F3 N O'
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_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2015-05-20T23:57:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-05-26 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.676(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.972(3)
_cell_length_b                   11.3201(16)
_cell_length_c                   18.722(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     3555.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1793
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72735
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         24.432
_diffrn_reflns_theta_min         2.109
_diffrn_standards_number         0
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_exptl_crystal_colour            COLOURLESS
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 and Hexane'
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_refine_diff_density_max         0.742
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_refine_ls_number_reflns         5859
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_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+6.8830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2331
_reflns_number_gt                3947
_reflns_number_total             5859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ob01196e3.cif
_cod_data_source_block           SJ_AA_146
_cod_depositor_comments
'Adding full bibliography for 7154572--7154574.cif.'
_cod_original_cell_volume        3555.7(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7154574