Crystallography Open Database

Information card for entry 1570705

Preview

Coordinates	1570705.cif
Original IUCr paper	HTML

Structure parameters

Common name	<i>rac</i>-Hydroxyisovaleric acid
Chemical name	<i>rac</i>-2-Hydroxy-3-methylbutanoic acid
Formula	C5 H10 O3
Calculated formula	C5 H10 O3
SMILES	OC(=O)C(O)C(C)C
Title of publication	rac-Hydroxyisovaleric acid
Authors of publication	Dasi, Lukhanyo; Hosten, Eric Cyriel; Betz, Richard
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	1
Pages of publication	x231093
a	10.9589 ± 0.0004 Å
b	9.328 ± 0.0004 Å
c	12.7255 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1300.86 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1570705.cif
288716	2024-01-06	cif/ Adding structures of 1570705 via cif-deposit CGI script.	1570705.cif