Crystallography Open Database

Information card for entry 7240542

Preview

Coordinates	7240542.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-2-(4-ethylphenyl)-2-(3-oxoindolin-2-ylidene)acetonitrile
Formula	C18 H14 N2 O
Calculated formula	C18 H14 N2 O
SMILES	O=C1/C(=C(c2ccc(cc2)CC)/C#N)Nc2c1cccc2
Title of publication	Unexpected cyclization of ortho-nitrochalcones into 2-alkylideneindolin-3-ones
Authors of publication	Aksenov, Nicolai A.; Aksenov, Dmitrii A.; Arutiunov, Nikolai A.; Aksenova, Daria S.; Aksenov, Alexander V.; Rubin, Michael
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	31
Pages of publication	18440 - 18450
a	20.6798 ± 0.0002 Å
b	11.2177 ± 0.0001 Å
c	12.5805 ± 0.0001 Å
α	90°
β	102.832 ± 0.001°
γ	90°
Cell volume	2845.54 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
258104 (current)	2020-10-06	cif/ Updating files of 7240542 Original log message: Adding full bibliography for 7240542.cif.	7240542.cif
252085	2020-05-16	cif/ Adding structures of 7240542 via cif-deposit CGI script.	7240542.cif