Crystallography Open Database

Information card for entry 7116813

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Structure parameters

Formula	C16 H29 N O7
Calculated formula	C16 H29 N O7
Title of publication	One hydrogen bond does not a separation make, or does it? Resolution of amines by diacetoneketogulonic acid
Authors of publication	Nikoletta B. Bathori; Luigi R. Nassimbeni; Jacco van de Streek
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	5664
a	6.1806 ± 0.0013 Å
b	14.641 ± 0.003 Å
c	20.36 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1842.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116813.cif
180282	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/68.	7116813.cif
134122	2015-03-19	cif/ Adding structures of 7116813, 7116814, 7116815, 7116816, 7116817, 7116818 via cif-deposit CGI script.	7116813.cif