Crystallography Open Database

Information card for entry 2238608

Preview

Coordinates	2238608.cif
Original IUCr paper	HTML

Structure parameters

Common name	4,6-Di-<i>tert</i>-butyl-2,3-dihydroxybenzaldehyde
Formula	C15 H22 O3
Calculated formula	C15 H22 O3
SMILES	O=Cc1c(O)c(O)c(cc1C(C)(C)C)C(C)(C)C
Title of publication	4,6-Di-<i>tert</i>-butyl-2,3-dihydroxybenzaldehyde
Authors of publication	Arsenyev, Max; Baranov, Eugene; Chesnokov, Sergey; Abakumov, Gleb
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1565
a	9.3113 ± 0.0009 Å
b	10.6511 ± 0.001 Å
c	15.3962 ± 0.0015 Å
α	95.242 ± 0.002°
β	103.085 ± 0.002°
γ	95.492 ± 0.002°
Cell volume	1470.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238608.cif
89544	2013-11-06	cif/ Adding structures of 2238608 via cif-deposit CGI script.	2238608.cif