Crystallography Open Database

Information card for entry 7155426

Preview

Coordinates	7155426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 N2 O
Calculated formula	C16 H10 N2 O
SMILES	O=C1C(=Nc2c1cccc2)c1c2ccccc2[nH]c1
Title of publication	A multifunctionalized strategy of indoles to C2-quaternary indolin-3-ones via a TEMPO/Pd-catalyzed cascade process.
Authors of publication	Deng, Zhongfu; Peng, Xiangjun; Huang, Panpan; Jiang, Lili; Ye, Dongnai; Liu, Liangxian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
Journal volume	15
Journal issue	2
Pages of publication	442 - 448
a	24.4406 ± 0.0008 Å
b	4.3182 ± 0.0002 Å
c	11.0826 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1169.65 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1002
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	0.831
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7155426.html