Crystallography Open Database

Information card for entry 7218113

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Structure parameters

Formula	C22 H19 N3 O3
Calculated formula	C22 H19 N3 O3
SMILES	c1ccccc1CN1C(=O)[C@@H](c2ccccc12)[C@@H](C(=O)OCC)C(C#N)C#N.c1ccccc1CN1C(=O)[C@H](c2ccccc12)[C@H](C(=O)OCC)C(C#N)C#N
Title of publication	Unprecedented formation of 2-oxaspiro[bicyclo[2.2.1]heptane-6,3'-indoline] derivatives from reaction of 3-phenacyalideneoxindole with malononitrile or ethyl cyanoacetate
Authors of publication	Xie, Ya-Jing; Sun, Jing; Yan, Chao Guo
Journal of publication	RSC Adv.
Year of publication	2014
a	9.52 ± 0.0011 Å
b	11.317 ± 0.0012 Å
c	20.585 ± 0.002 Å
α	95.648 ± 0.003°
β	102.202 ± 0.003°
γ	112.343 ± 0.003°
Cell volume	1965.4 ± 0.4 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	0.1682
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.1887
Weighted residual factors for all reflections included in the refinement	0.2298
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218113.cif
180512	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218113.cif
123814	2014-09-13	cif/ Adding structures of 7218109, 7218110, 7218111, 7218112, 7218113, 7218114, 7218115 via cif-deposit CGI script.	7218113.cif