Exploring the relationship between the conformation and pKa: can a pKa value be used to determine the conformational equilibrium?
Ingemar Olsen, Jacob; Sauer, Stephan P. A.; Marcus Pedersen, Christian; Bols, Mikael; Organic & biomolecular chemistry 13 (2015) 3116–3121; doi:10.1039/c4ob02630f

data_7154297
_publ_section_title
;
 Exploring the relationship between the conformation and pKa: can a pKa
 value be used to determine the conformational equilibrium?
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3116
_journal_page_last               3121
_journal_paper_doi               10.1039/c4ob02630f
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C14 H17 N3 O5, C H4 O'
_chemical_formula_sum            'C15 H21 N3 O6'
_chemical_formula_weight         339.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
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;
2014-11-20 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.9084.
The \l/2 correction factor is 0.0000.
;
_exptl_crystal_density_diffrn    1.4292
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'w=1/[\s^2^(Fo^2^)+(0.0408P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments          'Adding full bibliography for 7154297.cif.'
_cod_database_code               7154297