Crystallography Open Database

Information card for entry 7158811

Preview

Coordinates	7158811.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(5-Bromo-1-(pyrimidin-2-yl)-1H-indol-2-yl)-1-phenylpyrrolidine-2,5-dione
Formula	C22 H15 Br N4 O2
Calculated formula	C22 H15 Br N4 O2
SMILES	Brc1ccc2n(c(cc2c1)C1C(=O)N(C(=O)C1)c1ccccc1)c1ncccn1
Title of publication	Transition Metal-Catalyzed Regioselective Functionalization of Carbazoles and Indolines with Maleimides
Authors of publication	Cho, Eun Hee; Akhtar, Muhammad Saeed; Aslam, Mohammad; Thombal, Raju S.; Li, Xin; Shim, Jae-Jin; Lee, Yong Rok
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2022
a	17.315 ± 0.011 Å
b	7.025 ± 0.005 Å
c	17.444 ± 0.011 Å
α	90°
β	99.42 ± 0.03°
γ	90°
Cell volume	2093 ± 2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0754
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
277086 (current)	2022-08-06	cif/ Adding structures of 7158810, 7158811 via cif-deposit CGI script.	7158811.cif