Crystallography Open Database

Information card for entry 7229107

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Structure parameters

Formula	C9 H20 N2 O4
Calculated formula	C9 H20 N2 O4
Title of publication	Polymorphism of the quasiracemate d-2-aminobutyric acid:l-norvaline
Authors of publication	Smets, M. M. H.; Kalkman, E.; Tinnemans, P.; Krieger, A. M.; Meekes, H.; Cuppen, H. M.
Journal of publication	CrystEngComm
Year of publication	2017
a	26.39 ± 0.004 Å
b	4.7685 ± 0.0007 Å
c	9.8738 ± 0.0014 Å
α	90°
β	102.406 ± 0.005°
γ	90°
Cell volume	1213.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229107.cif
200511	2017-09-12	cif/ Adding structures of 7229106, 7229107 via cif-deposit CGI script.	7229107.cif