Crystallography Open Database

Information card for entry 1513130

Preview

Coordinates	1513130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 O2
Calculated formula	C15 H14 O2
SMILES	CC1(C)C(=CC=C1c1ccco1)c1ccco1
Title of publication	Decreasing Aromaticity in π-Conjugated Materials: Efficient Synthesis and Electronic Structure Identification of Cyclopentadiene-Containing Systems
Authors of publication	Chen, Lei; Mahmoud, Sufian M.; Yin, Xiaodong; Lalancette, Roger A.; Pietrangelo, Agostino
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	5970
a	16.7078 ± 0.0013 Å
b	7.0015 ± 0.0005 Å
c	20.3649 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2382.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513130.cif
91716	2013-12-13	cif/ Adding structures of 1513129, 1513130, 1513131, 1513132, 1513133 via cif-deposit CGI script.	1513130.cif