Crystallography Open Database

Information card for entry 2244103

Preview

Coordinates	2244103.cif
Structure factors	2244103.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl 4'-amino-3',5'-dicyano-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indolin]-3'-ene-5'-carboximidate
Formula	C23 H16 N6 O3
Calculated formula	C23 H16 N6 O3
SMILES	N1C(=O)[C@]2(c3ccccc13)[C@@]1(C(=O)Nc3c1cccc3)C(=C(N)[C@@]2(C(=N)OC)C#N)C#N.N1C(=O)[C@@]2(c3ccccc13)[C@]1(C(=O)Nc3c1cccc3)C(=C(N)[C@]2(C(=N)OC)C#N)C#N
Title of publication	Crystal structure and Hirshfeld surface analysis of methyl 4'-amino-3',5'-dicyano-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indolin]-3'-ene-5'-carboximidate with an unknown solvent
Authors of publication	Naghiyev, Farid N.; Khrustalev, Victor N.; Fortalnova, Elena A.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	6
a	12.0085 ± 0.0001 Å
b	12.4719 ± 0.0001 Å
c	15.4909 ± 0.0001 Å
α	90°
β	94.489 ± 0.001°
γ	90°
Cell volume	2312.94 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.047
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
275636 (current)	2022-05-25	cif/ hkl/ Adding structures of 2244103 via cif-deposit CGI script.	2244103.cif 2244103.hkl