Crystallography Open Database

Information card for entry 4513804

Preview

Coordinates	4513804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 N O
Calculated formula	C10 H15 N O
SMILES	O=C1C[C@@H](NC2=C1CCCC2)C
Title of publication	A Ruthenium Catalyst with Unprecedented Effectiveness for the Coupling Cyclization of γ-Amino Alcohols and Secondary Alcohols
Authors of publication	Pan, Bing; Liu, Bo; Yue, Erlin; Liu, Qingbin; Yang, Xinzheng; Wang, Zheng; Sun, Wen-Hua
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	1247
a	6.8744 ± 0.0014 Å
b	8.6699 ± 0.0017 Å
c	15.729 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	937.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
177387 (current)	2016-03-04	cif/ Updating files of 4513803, 4513804 Original log message: Adding full bibliography for 4513803--4513804.cif.	4513804.cif
174870	2016-01-24	cif/ Adding structures of 4513803, 4513804 via cif-deposit CGI script.	4513804.cif