Crystallography Open Database

Information card for entry 7215224

Preview

Coordinates	7215224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 O3
Calculated formula	C12 H18 O3
SMILES	C(C(COc1c(cccc1)C(C)C)O)O
Title of publication	Crystal structure of chiral ortho-alkyl phenyl ethers of glycerol: true racemic compound, normal, false and anomalous conglomerates within the single five-membered family
Authors of publication	Gubaidullin, Aidar T.; Samigullina, Aida I.; Bredikhina, Zemfira A.; Bredikhin, Alexander A.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	29
Pages of publication	6716
a	15.383 ± 0.0019 Å
b	20.014 ± 0.003 Å
c	7.6027 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2340.7 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
180483 (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 7/21/52.	7215224.cif
119420	2014-07-07	cif/ Updating files of 7215219, 7215220, 7215221, 7215222, 7215223, 7215224 Original log message: Adding full bibliography for 7215219--7215224.cif.	7215224.cif
111459	2014-04-23	cif/ Adding structures of 7215219, 7215220, 7215221, 7215222, 7215223, 7215224 via cif-deposit CGI script.	7215224.cif