Quantitative Chiroptical Sensing of Free Amino Acids, Biothiols, Amines, and Amino Alcohols with an Aryl Fluoride Probe.
Thanzeel, F. Yushra; Sripada, Archita; Wolf, Christian; Journal of the American Chemical Society 141 (2019) 16382–16387; doi:10.1021/jacs.9b07588

data_4127669
_publ_section_title
;
 Quantitative Chiroptical Sensing of Free Amino Acids, Biothiols, Amines,
 and Amino Alcohols with an Aryl Fluoride Probe.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16382
_journal_page_last               16387
_journal_paper_doi               10.1021/jacs.9b07588
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration syn
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_chemical_formula_sum            'C25 H20 N4 O5'
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_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  'P 2yb'
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_cell_length_c                   20.852(15)
_cell_measurement_reflns_used    16924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2935
_cell_measurement_theta_min      2.639
_cell_volume                     1043.5(13)
_computing_cell_refinement       'Saint v8.34A,, Bruker-AXS'
_computing_data_collection       'APEX-3, Bruker-AXS'
_computing_data_reduction        'SAINT, v8.34A, Bruker-AXS'
_computing_molecular_graphics    'X-SEED, L.Barbour (1999)'
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_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_min       -27
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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_size_mid          0.125
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_refine_ls_abs_structure_details
;
 Flack x determined using 1991 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.8(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5029
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0467P)^2^+0.1221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4610
_reflns_number_total             5029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b07588_si_003.cif
_cod_data_source_block           C:\Users\ZEUSDE~1\Desktop\B19081~1\B19081_0m_a
_cod_original_cell_volume        1043.5(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4127669
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44790
_shelx_hkl_checksum              79376