Crystallography Open Database

Information card for entry 4513781

Preview

Coordinates	4513781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N3
Calculated formula	C14 H13 N3
SMILES	[nH]1c2ccccc2cc1CCc1ncccn1
Title of publication	Rhodium(III)-Catalyzed Coupling of Arenes with Cyclopropanols via C‒H Activation and Ring Opening
Authors of publication	Zhou, Xukai; Yu, Songjie; Kong, Lingheng; Li, Xingwei
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	647
a	6.9469 ± 0.001 Å
b	15.845 ± 0.002 Å
c	20.914 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2302.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1557
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
177390 (current)	2016-03-04	cif/ Updating files of 4513781 Original log message: Adding full bibliography for 4513781.cif.	4513781.cif
171802	2016-01-01	cif/ Adding structures of 4513781 via cif-deposit CGI script.	4513781.cif