Crystallography Open Database

Information card for entry 4501604

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Structure parameters

Formula	C6 H13 N O2
Calculated formula	C6 H13 N O2
SMILES	[O-]C(=O)C([NH3+])CC(C)C
Title of publication	Observation of the Preferential Enrichment Phenomenon for Essential α-Amino Acids with a Racemic Crystal Structure
Authors of publication	Iwama, Sekai; Horiguchi, Masahiro; Sato, Hiroyasu; Uchida, Yoshiaki; Takahashi, Hiroki; Tsue, Hirohito; Tamura, Rui
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	6
Pages of publication	2668
a	13.9853 ± 0.0015 Å
b	5.3995 ± 0.0014 Å
c	5.154 ± 0.004 Å
α	111.471 ± 0.006°
β	96.76 ± 0.008°
γ	86.579 ± 0.007°
Cell volume	359.6 ± 0.3 Å³
Cell temperature	296.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.2338
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4501604.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4501604.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501604.cif
35986	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501604 via cif-deposit CGI script.	4501604.cif