Crystallography Open Database

Information card for entry 4034626

Preview

Coordinates	4034626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2 O
Calculated formula	C22 H16 N2 O
SMILES	O1/N=C/[C@@H]([C@]21C(=Nc1c2cccc1)c1ccccc1)c1ccccc1.O1/N=C/[C@H]([C@@]21C(=Nc1c2cccc1)c1ccccc1)c1ccccc1
Title of publication	Synthesis of Spiro[indole-3,5'-isoxazoles] with Anticancer Activity via a Formal [4 + 1]-Spirocyclization of Nitroalkenes to Indoles.
Authors of publication	Aksenov, Alexander V.; Aksenov, Dmitrii A.; Arutiunov, Nikolai A.; Aksenov, Nicolai A.; Aleksandrova, Elena V.; Zhao, Zhenze; Du, Liqin; Kornienko, Alexander; Rubin, Michael
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	7123 - 7137
a	11.1571 ± 0.0002 Å
b	12.454 ± 0.0002 Å
c	11.9 ± 0.0002 Å
α	90°
β	90.045 ± 0.001°
γ	90°
Cell volume	1653.51 ± 0.05 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
223103 (current)	2019-11-04	cif/ Adding structures of 4034626 via cif-deposit CGI script.	4034626.cif