Crystallography Open Database

Information card for entry 7112048

7112047 << 7112048 >> 7112049

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Coordinates	7112048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 O
Calculated formula	C18 H24 O
Title of publication	Pd-catalyzed kinetic resolution of cyclic enol ethers. An enantioselective route to functionalised pyrans
Authors of publication	Jean-Olivier Zirimwabagabo; Joseph P. A. Harrity
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2735
a	5.6803 ± 0.0017 Å
b	32.719 ± 0.009 Å
c	16.563 ± 0.005 Å
α	90°
β	98.393 ± 0.017°
γ	90°
Cell volume	3045.3 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.3016
Residual factor for significantly intense reflections	0.1003
Weighted residual factors for significantly intense reflections	0.167
Weighted residual factors for all reflections included in the refinement	0.237
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112048.cif
180234	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112048.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112048.cif
103494	2014-03-05	cif/ Adding structures of 7112048 via cif-deposit CGI script.	7112048.cif