Crystallography Open Database

Information card for entry 7153851

Preview

Coordinates	7153851.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3aE0
Formula	C13 H18 O3
Calculated formula	C13 H18 O3
SMILES	c1c(ccc(c1OC)OC(C(=C)C)(C)C)O
Title of publication	Control of reaction pathways in the photochemical reaction of a quinone with tetramethylethylene by metal binding.
Authors of publication	Yamamoto, Hiroaki; Ohkubo, Kei; Akimoto, Seiji; Fukuzumi, Shunichi; Tsuda, Akihiko
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	36
Pages of publication	7004 - 7017
a	7.0639 ± 0.0016 Å
b	12.459 ± 0.003 Å
c	14.36 ± 0.003 Å
α	90°
β	99.692 ± 0.002°
γ	90°
Cell volume	1245.8 ± 0.5 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	0.0564
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.172
Goodness-of-fit parameter for all reflections included in the refinement	1.227
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153851.cif
123506	2014-09-08	cif/ Updating files of 7153851 Original log message: Adding full bibliography for 7153851.cif.	7153851.cif
114967	2014-05-31	cif/ Adding structures of 7153851 via cif-deposit CGI script.	7153851.cif