Crystallography Open Database

Information card for entry 7248132

Preview

Coordinates	7248132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 O3
Calculated formula	C12 H18 O3
SMILES	OC[C@@H](O)COc1ccc(cc1)C(C)C
Title of publication	Solubility- and melting-based approaches to evaluate the inner-crystal enantiophobia and enantiophilia undergoing a structural change within a homologous series, exemplified by chiral glycerol ethers
Authors of publication	Zakharychev, Dmitry V.; Fayzullin, Robert R.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	11
Pages of publication	1571 - 1582
a	4.8347 ± 0.0001 Å
b	20.8619 ± 0.0005 Å
c	22.8684 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2306.53 ± 0.09 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
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
290902 (current)	2024-04-05	cif/ Updating files of 7248131, 7248132 Original log message: Adding full bibliography for 7248131--7248132.cif.	7248132.cif
289807	2024-02-14	cif/ Adding structures of 7248131, 7248132 via cif-deposit CGI script.	7248132.cif