Crystallography Open Database

Information card for entry 4513735

Preview

Coordinates	4513735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 N2 O2
Calculated formula	C29 H32 N2 O2
SMILES	c1ccccc1/C(=C/c1ccccc1)N(Cc1ccccc1)C(=O)C(=O)N(C(C)C)C(C)C
Title of publication	Efficient and Selective Synthesis of (E)-Enamides via Ru(II)-Catalyzed Hydroamidation of Internal Alkynes
Authors of publication	Kuai, Changsheng; Wang, Lianhui; Cui, Haoyi; Shen, Jinhai; Feng, Yadong; Cui, Xiuling
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	1
Pages of publication	186
a	8.6895 ± 0.0004 Å
b	9.8563 ± 0.0006 Å
c	30.266 ± 0.002 Å
α	90°
β	94.399 ± 0.005°
γ	90°
Cell volume	2584.5 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 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	0.0473
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175757 (current)	2016-02-04	cif/ Updating files of 4513735 Original log message: Adding full bibliography for 4513735.cif.	4513735.cif
171774	2016-01-01	cif/ Adding structures of 4513735 via cif-deposit CGI script.	4513735.cif