Highly Regio- and Diastereoselective Synthesis of CF3-Substituted Lactones via Photoredox-Catalyzed Carbolactonization of Alkenoic Acids.
Yasu, Yusuke; Arai, Yusuke; Tomita, Ren; Koike, Takashi; Akita, Munetaka; Organic letters 16 (2014) 780–783; doi:10.1021/ol403500y

data_1513461
_publ_section_title
;
 Highly Regio- and Diastereoselective Synthesis of CF3-Substituted
 Lactones via Photoredox-Catalyzed Carbolactonization of Alkenoic Acids.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              780
_journal_page_last               783
_journal_paper_doi               10.1021/ol403500y
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C13 H9 F3 O2 S'
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_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 80.666(5)
_cell_angle_gamma                79.881(5)
_cell_formula_units_Z            2
_cell_length_a                   5.119(2)
_cell_length_b                   8.730(3)
_cell_length_c                   14.233(6)
_cell_measurement_temperature    90(2)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.868
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.868
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.934
_diffrn_reflns_theta_min         1.494
_exptl_absorpt_coefficient_mu    0.302
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_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
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_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0320P)^2^+1.0842P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_number_total             2745
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           2421_0maa
_cod_original_cell_volume        599.6(4)
_cod_database_code               1513461
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2013-2
_shelx_res_checksum              43662
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