Crystallography Open Database

Information card for entry 1557674

Preview

Coordinates	1557674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 O
Calculated formula	C12 H18 O
Title of publication	Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways
Authors of publication	Nelson, Ronald; Calvelo, Martín; García-Fandiño, Rebeca; Lledós, Agustí; Ujaque, Gregori; Mascareñas, José L.; López, Fernando
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	16
Pages of publication	4209 - 4220
a	6.2162 ± 0.0005 Å
b	12.5583 ± 0.0008 Å
c	20.7881 ± 0.0012 Å
α	92.381 ± 0.005°
β	98.293 ± 0.006°
γ	100.115 ± 0.006°
Cell volume	1577.16 ± 0.19 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
257334 (current)	2020-10-06	cif/ Updating files of 1557674, 1557675, 1557676, 1557677, 1557678 Original log message: Adding full bibliography for 1557674--1557678.cif.	1557674.cif
251592	2020-05-05	cif/ Updating files of 1557674, 1557675, 1557676, 1557677, 1557678 Original log message: Adding full bibliography for 1557674--1557678.cif.	1557674.cif
249811	2020-03-28	cif/ Adding structures of 1557674, 1557675, 1557676, 1557677, 1557678 via cif-deposit CGI script.	1557674.cif