Crystallography Open Database

Information card for entry 7157927

Preview

Coordinates	7157927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O
Calculated formula	C15 H16 O
Title of publication	C4-aldehyde of guaiazulene: synthesis and derivatisation.
Authors of publication	Williams, Georgia E.; Kociok-Köhn, Gabriele; James, Tony D.; Lewis, Simon E.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	11
Pages of publication	2502 - 2511
a	10.3731 ± 0.0001 Å
b	6.7217 ± 0.0001 Å
c	16.666 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1162.03 ± 0.02 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
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
263844 (current)	2021-04-05	cif/ Updating files of 7157927 Original log message: Adding full bibliography for 7157927.cif.	7157927.cif
262735	2021-03-05	cif/ Adding structures of 7157927 via cif-deposit CGI script.	7157927.cif