Crystallography Open Database

Information card for entry 2008053

2008052 << 2008053 >> 2008054

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Coordinates	2008053.cif
Original IUCr paper	HTML

Structure parameters

Common name	N-((R/S)-2-Hydroxy-2-Phenylacetyl)-L-leucine
Chemical name	(2S)-2-{[(2R)-2-hydroxy-2-phenylethanoyl]amino}-4-methylpentanoic acid
Formula	C14 H19 N O4
Calculated formula	C14 H19 N O4
SMILES	OC(=O)[C@@H](NC(=O)[C@H](O)c1ccccc1)CC(C)C
Title of publication	Intramolecular N—H···O, intermolecular O—H···O, C—H···O and C<i>sp</i>^3^—H···π~arene~ interactions in (2<i>S</i>)-2-{[(2<i>R</i>)-2-hydroxy-2-phenylethanoyl]amino}-4-methylpentanoic acid
Authors of publication	Dalton, John P.; Gallagher, John F.; Kenny, Peter T. M.; O'Donohoe, Michael
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	1
Pages of publication	126 - 129
a	8.5887 ± 0.001 Å
b	8.6404 ± 0.0006 Å
c	9.6169 ± 0.0006 Å
α	90°
β	98.398 ± 0.007°
γ	90°
Cell volume	706.02 ± 0.11 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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