Crystallography Open Database

Information card for entry 2311692

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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	7.907 ± 0.004 Å
b	5.843 ± 0.003 Å
c	23.633 ± 0.01 Å
α	90°
β	96.126 ± 0.008°
γ	90°
Cell volume	1085.6 ± 0.9 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	2311692.cif
246085	2019-12-26	cif/ Adding structures of 2311690, 2311691, 2311692, 2311693 via cif-deposit CGI script.	2311692.cif