Crystallography Open Database

Information card for entry 4036458

Preview

Coordinates	4036458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2 O2 S
Calculated formula	C22 H16 N2 O2 S
SMILES	S1/C(N(c2ccccc12)CC)=C\C=C/1C(=C(C(=O)O1)C#N)c1ccccc1
Title of publication	D-π-A Compounds with Tunable Intramolecular Charge Transfer Achieved by Incorporation of Butenolide Nitriles as Acceptor Moieties.
Authors of publication	Moreno-Yruela, Carlos; Garín, Javier; Orduna, Jesús; Franco, Santiago; Quintero, Estefanía; López Navarrete, Juan T; Diosdado, Beatriz E.; Villacampa, Belén; Casado, Juan; Andreu, Raquel
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12115 - 12128
a	10.0969 ± 0.0003 Å
b	9.8861 ± 0.0003 Å
c	18.7766 ± 0.0006 Å
α	90°
β	95.477 ± 0.003°
γ	90°
Cell volume	1865.7 ± 0.1 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	5
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	0.0458
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
234719 (current)	2019-11-23	cif/ Adding structures of 4036458 via cif-deposit CGI script.	4036458.cif