Enantioselective catalytic synthesis of α-aryl-α-SCF<sub>3</sub>-β<sup>2,2</sup>-amino acids.
Eitzinger, Andreas; Brière, Jean-François; Cahard, Dominique; Waser, Mario; Organic & biomolecular chemistry 18 (2020) 405–408; doi:10.1039/c9ob02666e

data_7157274
_publ_section_title
;
 Enantioselective catalytic synthesis of
 \a-aryl-\a-SCF<sub>3</sub>-\b<sup>2,2</sup>-amino acids.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              405
_journal_page_last               408
_journal_paper_doi               10.1039/c9ob02666e
_journal_volume                  18
_journal_year                    2020
_chemical_formula_sum            'C16 H11 F N2 O2'
_chemical_formula_weight         282.27
_chemical_name_common            EIT_DB_004_01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-05-07 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.796(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0852(7)
_cell_length_b                   7.8019(6)
_cell_length_c                   21.7718(19)
_cell_measurement_reflns_used    796
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      19.4789
_cell_measurement_theta_min      1.9488
_cell_volume                     1360.7(2)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'publCIF, Diamond 3.2k'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39934
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.78
_diffrn_source                   Mo
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.888
_exptl_crystal_size_mid          0.843
_exptl_crystal_size_min          0.754
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.173
_refine_ls_extinction_coef       0.043(4)
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0494P)^2^+0.4302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                2070
_reflns_number_total             2499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob02666e2.cif
_cod_data_source_block           FAKMAG_EITDB00401
_cod_depositor_comments          'Adding full bibliography for 7157274.cif.'
_cod_database_code               7157274
_shelx_res_checksum              4210
_publcif_funding_html
;
;