Crystallography Open Database

Information card for entry 4514189

Preview

Coordinates	4514189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 N2 O2
Calculated formula	C16 H22 N2 O2
SMILES	C1(=O)Nc2c(C(=O)N1C(CC(C)(C)C)(C)C)cccc2
Title of publication	Combining Isocyanides with Carbon Dioxide in Palladium-Catalyzed Heterocycle Synthesis: N3-Substituted Quinazoline-2,4(1H,3H)-diones via a Three-Component Reaction
Authors of publication	Mampuys, Pieter; Neumann, Helfried; Sergeyev, Sergey; Orru, Romano V. A.; Jiao, Haijun; Spannenberg, Anke; Maes, Bert U. W.; Beller, Matthias
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	8
Pages of publication	5549
a	10.3381 ± 0.0003 Å
b	12.1298 ± 0.0003 Å
c	12.7543 ± 0.0003 Å
α	98.7084 ± 0.0007°
β	97.6979 ± 0.0007°
γ	101.969 ± 0.0007°
Cell volume	1523.79 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0485
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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/4514189.html