Crystallography Open Database

Information card for entry 4514188

Preview

Coordinates	4514188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N2 O2
Calculated formula	C18 H20 N2 O2
SMILES	C1(=O)Nc2c(C(=O)N1C13CC4CC(CC(C1)C4)C3)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	6.3768 ± 0.0006 Å
b	10.567 ± 0.0009 Å
c	11.5596 ± 0.001 Å
α	108.484 ± 0.003°
β	92.159 ± 0.003°
γ	106.084 ± 0.003°
Cell volume	703.06 ± 0.11 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	0.0396
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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