Application of Roof-Shape Amines as Chiral Solvating Agents for Discrimination of Optically Active Acids by NMR Spectroscopy: Study of Match-Mismatch Effect and Crystal Structure of the Diastereomeric Salts.
Gupta, Riddhi; Gonnade, Rajesh G.; Bedekar, Ashutosh V.; The Journal of organic chemistry 81 (2016) 7384–7392; doi:10.1021/acs.joc.6b00935

data_4036922
_publ_section_title
;
 Application of Roof-Shape Amines as Chiral Solvating Agents for
 Discrimination of Optically Active Acids by NMR Spectroscopy: Study of
 Match-Mismatch Effect and Crystal Structure of the Diastereomeric Salts.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
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_journal_paper_doi               10.1021/acs.joc.6b00935
_journal_volume                  81
_journal_year                    2016
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;
 Flack x determined using 1570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.3(10)
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+5.2712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.683
_reflns_Friedel_fraction_max     0.702
_reflns_number_gt                5207
_reflns_number_total             7860
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           RR_S_MA_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2846.1(8)
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