Crystallography Open Database

Information card for entry 1566148

Preview

Coordinates	1566148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Cl N O
Calculated formula	C19 H16 Cl N O
SMILES	Clc1ccc(cc1)/C=C/C(=O)N1C=C2C3(C=CC(C=C3)C2)C1
Title of publication	Dimerizing Cascades of Enallenamides Reveal the Visible-Light- Promoted Activation of Cumulated C-C Double Bonds
Authors of publication	Maestri, Giovanni; Serafino, Andrea; Chiminelli, Maurizio; Balestri, Davide; Marchiò, Luciano; Bigi, Franca; Maggi, Raimondo; Malacria, Max
Journal of publication	Chemical Science
Year of publication	2022
a	5.8886 ± 0.0005 Å
b	10.0297 ± 0.0009 Å
c	13.4799 ± 0.0011 Å
α	102.666 ± 0.007°
β	94.86 ± 0.007°
γ	105.758 ± 0.007°
Cell volume	738.69 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1006
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272257 (current)	2022-01-27	cif/ Adding structures of 1566147, 1566148, 1566149, 1566150 via cif-deposit CGI script.	1566148.cif