Crystallography Open Database

Information card for entry 2311693

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Structure parameters

Formula	C8 H18 N2 O3
Calculated formula	C8 H18 N2 O3
SMILES	O=C([O-])[C@@H](NC(=O)C)[C@@H](CC)C.[NH4+].O=C([O-])[C@H](NC(=O)C)[C@H](CC)C.[NH4+]
Title of publication	Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation.
Authors of publication	Yajima, Tatsuo; Kimura, Makiko; Hori, Yoshihiro; Shiraiwa, Tadashi
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2016
Journal volume	72
Journal issue	Pt 4
Pages of publication	650 - 657
a	24.376 ± 0.003 Å
b	7.5507 ± 0.0008 Å
c	5.8064 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1068.7 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311693.cif
246085	2019-12-26	cif/ Adding structures of 2311690, 2311691, 2311692, 2311693 via cif-deposit CGI script.	2311693.cif