Lewis Acid Mediated Trifluoromethylthio Lactonization/Lactamization.
Xu, Chunfa; Shen, Qilong; Organic letters 17 (2015) 4561–4563; doi:10.1021/acs.orglett.5b02315

data_1534107
_publ_section_title
;
 Lewis Acid Mediated Trifluoromethylthio Lactonization/Lactamization.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4561
_journal_page_last               4563
_journal_paper_doi               10.1021/acs.orglett.5b02315
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C20 H13 F3 O2 S'
_chemical_formula_weight         374.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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-2013
_cell_angle_alpha                79.059(3)
_cell_angle_beta                 79.842(3)
_cell_angle_gamma                75.136(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4471(9)
_cell_length_b                   9.4405(11)
_cell_length_c                   12.7810(16)
_cell_measurement_reflns_used    1181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.519
_cell_measurement_theta_min      4.516
_cell_volume                     844.95(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4770
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.638
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.5922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2174
_reflns_number_total             2977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b02315_si_002.cif
_cod_data_source_block           cd214682
_cod_database_code               1534107
_shelxl_version_number           2013-4
_shelx_res_checksum              3436
_shelx_hkl_checksum              92239