Crystallography Open Database

Information card for entry 7212709

Preview

Coordinates	7212709.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-allo-isoleucine:D-leucine
Chemical name	(S,R)-2-amino-3-methylpentanoic acid:R-2-amino-4-methylpentaoic acid
Formula	C12 H26 N2 O4
Calculated formula	C12 H26 N2 O4
SMILES	[O-]C(=O)[C@@H]([NH3+])[C@H](C)CC.O=C([O-])[C@H]([NH3+])CC(C)C
Title of publication	Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.
Authors of publication	Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2010
Journal volume	12
Journal issue	30
Pages of publication	8466 - 8477
a	5.2357 ± 0.0001 Å
b	5.4251 ± 0.0001 Å
c	13.5733 ± 0.0002 Å
α	87.416 ± 0.001°
β	88.994 ± 0.001°
γ	69.431 ± 0.001°
Cell volume	360.593 ± 0.011 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
180458 (current)	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 7/21/27.	7212709.cif
93241	2014-01-12	cif/ Adding structures of 7212709, 7212710, 7212711 via cif-deposit CGI script.	7212709.cif