Crystallography Open Database

Information card for entry 1571497

Preview

Coordinates	1571497.cif
Original IUCr paper	HTML

Structure parameters

Common name	Germacrone
Chemical name	(3<i>E</i>,7<i>E</i>)-3,7-Dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one
Formula	C15 H22 O
Calculated formula	C15 H22 O
SMILES	O=C1C(=C(C)C)C/C=C(C)/CC/C=C(/C1)C
Title of publication	Redetermination of germacrone type II based on single-crystal X-ray data
Authors of publication	Meurer, Florian; Bodensteiner, Michael; Kolev, Iliyan
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	4
Pages of publication	x240346
a	25.6112 ± 0.0006 Å
b	9.7565 ± 0.0002 Å
c	10.3664 ± 0.0002 Å
α	90°
β	95.169 ± 0.002°
γ	90°
Cell volume	2579.78 ± 0.09 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.0708
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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)	1571497.cif
291391	2024-04-27	cif/ Adding structures of 1571497 via cif-deposit CGI script.	1571497.cif