Crystallography Open Database

Information card for entry 4037392

Preview

Coordinates	4037392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Cl N O2
Calculated formula	C18 H11.5 Cl N O2
SMILES	Clc1ccc(c2c3ccc(cc3oc(=O)c2CC#N)C)cc1
Title of publication	Cyanomethylation and Cyclization of Aryl Alkynoates with Acetonitrile under Transition-Metal-Free Conditions: Synthesis of 3-Cyanomethylated Coumarins.
Authors of publication	Yu, Yulan; Zhuang, Shengyi; Liu, Ping; Sun, Peipei
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	22
Pages of publication	11489 - 11495
a	11.495 ± 0.008 Å
b	12.365 ± 0.009 Å
c	20.951 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	2978 ± 4 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.1843
Residual factor for significantly intense reflections	0.1494
Weighted residual factors for significantly intense reflections	0.3343
Weighted residual factors for all reflections included in the refinement	0.3614
Goodness-of-fit parameter for all reflections included in the refinement	1.317
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4037392.html