Crystallography Open Database

Information card for entry 4513805

Preview

Coordinates	4513805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N O
Calculated formula	C11 H11 N O
SMILES	N(C(=O)C#Cc1ccccc1)(C)C
Title of publication	Copper-Catalyzed Carbamoylation of Terminal Alkynes with Formamides via Cross-Dehydrogenative Coupling
Authors of publication	Wu, Jin-Ji; Li, Yinwu; Zhou, Hai-Yun; Wen, A-Hao; Lun, Chu-Chu; Yao, Su-Yang; Ke, Zhuofeng; Ye, Bao-Hui
Journal of publication	ACS Catalysis
Year of publication	2016
Pages of publication	1263
a	7.5306 ± 0.0007 Å
b	6.1547 ± 0.0005 Å
c	20.6613 ± 0.0016 Å
α	90°
β	91.838 ± 0.008°
γ	90°
Cell volume	957.13 ± 0.14 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
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	0.0938
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.0739
Diffraction radiation probe	x-ray
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
206162 (current)	2018-02-04	cif/ Updating space group information in entries 4344734, 4513805, 7037842, 7038102, 7038103, 7038104, 7038106, 7038307, 7154738, 7223767.	4513805.cif
175034	2016-01-26	cif/ Adding structures of 4513805 via cif-deposit CGI script.	4513805.cif