Crystallography Open Database

Information card for entry 4027378

Preview

Coordinates	4027378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H14 O4
Calculated formula	C23 H14 O4
SMILES	C1(=C2C(=O)c3ccccc3C(=C2C2C(c3ccccc3C(=O)C1=2)=O)O)CC
Title of publication	Unexpected One-Pot Synthesis of Highly Conjugated Pentacyclic Diquinoid Compounds
Authors of publication	Alessia Coletti; Sara Lentini; Valeria Conte; Barbara Floris; Olga Bortolini; Fabio Sforza; Fabrizia Grepioni; Pierluca Galloni
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6873 - 6879
a	7.425 ± 0.001 Å
b	17.223 ± 0.002 Å
c	13.022 ± 0.001 Å
α	90°
β	96.835 ± 0.01°
γ	90°
Cell volume	1653.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027378.cif
81460	2013-04-15	cif/ Adding structures of 4027378 via cif-deposit CGI script.	4027378.cif