Crystallography Open Database

Information card for entry 2005170

2005169 << 2005170 >> 2005171

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Coordinates	2005170.cif
Original IUCr paper	HTML

Structure parameters

Formula	C8 H16 N2 O3
Calculated formula	C8 H16 N2 O3
SMILES	O=C(N[C@@H](C)C(=O)[O-])[C@@H]([NH3+])C(C)C
Title of publication	<small>L</small>-Valyl-<small>L</small>-alanine
Authors of publication	Görbitz, C. H.; Gundersen, E.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	7
Pages of publication	1764 - 1767
a	14.424 ± 0.004 Å
b	14.424 ± 0.004 Å
c	9.996 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	1801.1 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.2111
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for all reflections	0.1685
Weighted residual factors for significantly intense reflections	0.1326
Goodness-of-fit parameter for all reflections	0.954
Goodness-of-fit parameter for significantly intense reflections	1.257
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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