Crystallography Open Database

Information card for entry 7212496

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Structure parameters

Common name	L-alanyl-L-valine
Chemical name	L-alanyl-L-valine
Formula	C8 H16 N2 O3
Calculated formula	C8 H16 N2 O3
SMILES	[C@H](C)(C(=O)N[C@@H](C(C)C)C(=O)[O-])[NH3+]
Title of publication	The effect of pressure on the porous peptide l-alanyl-l-valine
Authors of publication	Moggach, Stephen A.; Görbitz, Carl Henrik; Warren, John E.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	2322
a	13.9836 ± 0.0019 Å
b	13.9836 ± 0.0019 Å
c	9.9229 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	1680.4 ± 0.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.1276
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for all reflections	0.1712
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.0131
Diffraction radiation wavelength	0.4872 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7212496.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7212496.cif
93054	2014-01-12	cif/ Adding structures of 7212495, 7212496 via cif-deposit CGI script.	7212496.cif