Crystallography Open Database

Information card for entry 1562564

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Structure parameters

Chemical name	Ethyl 2-cyano-2-{(<i>Z</i>)-2-[2,2-dicyano-1-(4-methylphenyl)ethyl]cyclohexylidene}acetate
Formula	C22 H23 N3 O2
Calculated formula	C22 H23 N3 O2
SMILES	O=C(OCC)C(=C\1[C@@H](CCCC1)[C@@H](C(C#N)C#N)c1ccc(cc1)C)\C#N.O=C(OCC)C(=C\1[C@H](CCCC1)[C@H](C(C#N)C#N)c1ccc(cc1)C)\C#N
Title of publication	Ethyl 2-cyano-2-{(<i>Z</i>)-2-[2,2-dicyano-1-(4-methylphenyl)ethyl]cyclohexylidene}acetate
Authors of publication	Sivapriya, S.; Priyanka, S.; Gopalakrishnan, M.; Manikandan, H.; Selvanayagam, S.
Journal of publication	IUCrData
Year of publication	2021
Journal volume	6
Journal issue	5
Pages of publication	x210500
a	8.4465 ± 0.0003 Å
b	10.296 ± 0.0004 Å
c	12.1699 ± 0.0004 Å
α	91.24 ± 0.001°
β	95.072 ± 0.001°
γ	92.102 ± 0.001°
Cell volume	1053.17 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.2105
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
265249 (current)	2021-05-15	cif/ hkl/ Adding structures of 1562564 via cif-deposit CGI script.	1562564.cif 1562564.hkl