Counterintuitive torsional barriers controlled by hydrogen bonding.
Barbero, Héctor; Meunier, Antoine; Kotturi, Kondalarao; Smith, Ashton; Kyritsakas, Nathalie; Killmeyer, Adam; Rabbani, Ramin; Nazimuddin, Md; Masson, Eric; Physical chemistry chemical physics : PCCP 22 (2020) 20602–20611; doi:10.1039/d0cp03285a

data_7241109
_publ_section_title
;
 Counterintuitive torsional barriers controlled by hydrogen bonding.
;
_journal_issue                   36
_journal_name_full               'Physical chemistry chemical physics : PCCP'
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_journal_page_last               20611
_journal_paper_doi               10.1039/d0cp03285a
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_audit_update_record
;
2020-05-14 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
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'Re-crystallisation from solvent: Hexane, ethyl acetate'
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'w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.5311P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241108--7241109.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C48 H52 O12'
_cod_original_formula_sum        'C48 H52 O12'
_cod_original_formula_units_Z    2
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_cod_database_code               7241109
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              91902