A diastereoselective Mannich-type reaction of α-fluorinated carboxylate esters: synthesis of β-amino acids containing α-quaternary fluorinated carbon centers.
Li, Xiang; Li, Ya; Shang, Huaqi; Organic & biomolecular chemistry 14 (2016) 6457–6462; doi:10.1039/c6ob01084a

data_7155147
_publ_section_title
;
 A diastereoselective Mannich-type reaction of \a-fluorinated carboxylate
 esters: synthesis of \b-amino acids containing \a-quaternary fluorinated
 carbon centers.
;
_journal_issue                   27
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6457
_journal_page_last               6462
_journal_paper_doi               10.1039/c6ob01084a
_journal_volume                  14
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C17 H26 F N O3 S'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-04-12 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   21.537(4)
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_cell_measurement_theta_max      40.732
_cell_measurement_theta_min      4.799
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.999
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_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0581
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colorless
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1638 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.02(5)
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_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^)+(0.0616P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4759
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob01084a2.cif
_cod_data_source_block           cd16148
_cod_depositor_comments
'Adding full bibliography for 7155146--7155147.cif.'
_cod_original_cell_volume        3747.3(13)
_cod_database_code               7155147
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.973
_shelxl_version_number           2013-4
_shelx_res_checksum              34489