Examination of pinanediol-boronic acid ester formation in aqueous media: relevance to the relative stability of trigonal and tetrahedral boronate esters.
Martínez-Aguirre, Mayte A; Flores-Alamo, Marcos; Medrano, Felipe; Yatsimirsky, Anatoly K.; Organic & biomolecular chemistry 18 (2020) 2716–2726; doi:10.1039/d0ob00201a

data_7157413
_publ_section_title
;
 Examination of pinanediol-boronic acid ester formation in aqueous media:
 relevance to the relative stability of trigonal and tetrahedral boronate
 esters.
;
_journal_issue                   14
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2716
_journal_page_last               2726
_journal_paper_doi               10.1039/d0ob00201a
_journal_volume                  18
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C18 H25 B O3'
_chemical_formula_sum            'C18 H25 B O3'
_chemical_formula_weight         300.19
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
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_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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2019-03-08 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug  2 2013,16:46:58)
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          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
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        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
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      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
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      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
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;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
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;
 Refined as an inversion twin.
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_refine_ls_abs_structure_Flack   0.1(19)
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 7157412--7157413.cif.'
_cod_database_code               7157413
_shelx_estimated_absorpt_t_min   0.964
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