Crystallography Open Database

Information card for entry 7217858

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Structure parameters

Chemical name	N-isopropyl-L-leucine
Formula	C9 H19 N O2
Calculated formula	C9 H19 N O2
SMILES	O=C([O-])[C@@H]([NH2+]C(C)C)CC(C)C
Title of publication	Hydrogen bond architecture in crystal structures of N-alkylated hydrophobic amino acids
Authors of publication	Görbitz, C. H.; Leirvåg, A. B.; Jacobsen, Ø.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	41
Pages of publication	9631
a	9.2948 ± 0.0018 Å
b	10.79 ± 0.002 Å
c	19.871 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1992.9 ± 0.7 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
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.	7217858.cif
180509	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217858.cif
124691	2014-10-06	cif/ Updating files of 7217856, 7217857, 7217858, 7217859, 7217860 Original log message: Adding full bibliography for 7217856--7217860.cif.	7217858.cif
122696	2014-09-02	cif/ Adding structures of 7217856, 7217857, 7217858, 7217859, 7217860 via cif-deposit CGI script.	7217858.cif