Redox-triggered cascade dearomative cyclizations enabled by hexafluoroisopropanol.
Li, Shuai-Shuai; Lv, Xintong; Ren, Didi; Shao, Chang-Lun; Liu, Qing; Xiao, Jian; Chemical science 9 (2018) 8253–8259; doi:10.1039/c8sc03339k

data_1549932
_publ_section_title
;
 Redox-triggered cascade dearomative cyclizations enabled by
 hexafluoroisopropanol.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              8253
_journal_page_last               8259
_journal_paper_doi               10.1039/c8sc03339k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C18 H17 N O3'
_chemical_formula_weight         295.32
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                101.132(7)
_cell_angle_beta                 103.244(6)
_cell_angle_gamma                96.071(6)
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_cell_measurement_theta_max      71.2850
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         67.227
_diffrn_reflns_theta_min         4.895
_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             312
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.080
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_refine_diff_density_max         0.380
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+0.0603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2318
_reflns_number_total             2581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03339k2.cif
_cod_data_source_block           exp_8698
_cod_depositor_comments          'Adding full bibliography for 1549932.cif.'
_cod_database_code               1549932
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              59075