Crystallography Open Database

Information card for entry 1514182

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Structure parameters

Formula	C8 H16 N2 O3
Calculated formula	C8 H16 N2 O3
SMILES	[O-]C(=O)[C@H](C(C)C)NC(=O)[C@H](C)[NH3+]
Title of publication	Effects of structural differences on the NMR chemical shifts in isostructural dipeptides.
Authors of publication	Altheimer, Benjamin D; Mehta, Manish A
Journal of publication	The journal of physical chemistry. A
Year of publication	2014
Journal volume	118
Journal issue	14
Pages of publication	2618 - 2628
a	14.4465 ± 0.0004 Å
b	14.4465 ± 0.0004 Å
c	10.0082 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	1808.89 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514182.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514182.cif
110550	2014-04-19	cif/ Updating files of 1514182 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8670/cifs/1514182.cif.	1514182.cif
108653	2014-04-02	cif/ Adding structures of 1514182 via cif-deposit CGI script.	1514182.cif