Kinetic resolution of 2,2-disubstituted-1,3-diketones via carbene catalysis
Xu, Weici; Li, Yuanzhen; Liu, Rui; Yang, Shuang; Liu, Jian; Fang, Xinqiang; Organic Chemistry Frontiers 6 (2019) 290–; doi:10.1039/C8QO01137K

data_1554516
_publ_section_title
;
 Kinetic resolution of 2,2-disubstituted-1,3-diketones via carbene
 catalysis
;
_journal_issue                   3
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              290
_journal_paper_doi               10.1039/C8QO01137K
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C25 H21 F O3'
_chemical_formula_weight         388.42
_space_group_crystal_system      monoclinic
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_audit_update_record
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2017-11-14 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
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_diffrn_ambient_temperature      100.0(6)
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_diffrn_reflns_av_R_equivalents  0.1712
_diffrn_reflns_av_unetI/netI     0.1562
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_source                   'sealed X-ray tube'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       Prism
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_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
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_refine_ls_extinction_coef       0.00046(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6725
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0889
_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^)+(0.0609P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4051
_reflns_number_total             6725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qo01137k2.cif
_cod_data_source_block           data
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1554516
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              26784
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