Crystallography Open Database

Information card for entry 2002992

2002991 << 2002992 >> 2002993

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Structure parameters

Chemical name	L-leucyl-L-valine ethanol (1:1)
Formula	C13 H28 N2 O4
Calculated formula	C13 H28 N2 O4
SMILES	O=C(N[C@@H](C(C)C)C(=O)[O-])[C@@H]([NH3+])CC(C)C.OCC
Title of publication	Symmetry, pseudosymmetry and packing disorder in the alcohol solvates of <small>L</small>-leucyl-<small>L</small>-valine
Authors of publication	Görbitz, Carl Henrik; Torgersen, Eirin
Journal of publication	Acta Crystallographica, Section B: Structural Science
Year of publication	1999
Journal volume	55
Journal issue	1
Pages of publication	104 - 113
a	11.0112 ± 0.0001 Å
b	23.5186 ± 0.0001 Å
c	12.2636 ± 0.0001 Å
α	90°
β	90.0121 ± 0.0008°
γ	90°
Cell volume	3175.88 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.1004
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for all reflections	0.1441
Weighted residual factors for significantly intense reflections	0.1249
Goodness-of-fit parameter for all reflections	1.072
Goodness-of-fit parameter for significantly intense reflections	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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