Diastereoselective synthesis and conformational analysis of 4,5-difluoropipecolic acids.
Chen, Suo; Ruan, Yao; Lu, Ji-Liang; Hunter, Luke; Hu, Xiang-Guo; Organic & biomolecular chemistry 18 (2020) 8192–8198; doi:10.1039/d0ob01811b

data_7157725
_publ_section_title
;
 Diastereoselective synthesis and conformational analysis of
 4,5-difluoropipecolic acids.
;
_journal_issue                   40
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8192
_journal_page_last               8198
_journal_paper_doi               10.1039/d0ob01811b
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         C17H22FNO3
_chemical_formula_sum            'C17 H22 F N O3'
_chemical_formula_weight         307.35
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-20 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
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_cell_angle_beta                 91.884(11)
_cell_angle_gamma                90.183(12)
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_cell_measurement_theta_min      3.9500
_cell_volume                     1644.6(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
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_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1030
_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^)+(0.1429P)^2^+1.2648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.3163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3463
_reflns_number_total             6127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob01811b2.cif
_cod_data_source_block           RY20180528
_cod_depositor_comments
'Adding full bibliography for 7157725--7157727.cif.'
_cod_database_code               7157725
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.984
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_shelx_hkl_checksum              11461