Crystallography Open Database

Information card for entry 4513954

Preview

Coordinates	4513954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 N O2
Calculated formula	C10 H8 N O2
SMILES	O=C1NC(=O)C(c2c1cccc2)C
Title of publication	Palladium-Catalyzed Intramolecular Hydroaminocarbonylation to Lactams: Additive-Free Protocol Initiated by Palladium Hydride
Authors of publication	Hu, Yue; Shen, Zhiqiang; Huang, Hanmin
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	10
Pages of publication	6785
a	4.5967 ± 0.0006 Å
b	12.2704 ± 0.0016 Å
c	15.393 ± 0.002 Å
α	90°
β	94.473 ± 0.002°
γ	90°
Cell volume	865.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
187885 (current)	2016-11-06	cif/ Updating files of 4513953, 4513954, 4513955 Original log message: Adding full bibliography for 4513953--4513955.cif.	4513954.cif
186545	2016-09-14	cif/ Adding structures of 4513954 via cif-deposit CGI script.	4513954.cif