Crystallography Open Database

Information card for entry 7158115

Preview

Coordinates	7158115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O4
Calculated formula	C18 H22 N2 O4
SMILES	O(OC(C)(C)C)C1(c2c(N/C1=C(C#N)\C(=O)OCC)cccc2)C
Title of publication	A three-component iodine-catalyzed oxidative coupling reaction: a heterodifunctionalization of 3-methylindoles.
Authors of publication	Zhang, Wei; Xiang, Shiqun; Fan, Weibin; Jin, Jiang; Li, Yinghua; Huang, Deguang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	26
Pages of publication	5794 - 5799
a	9.0953 ± 0.0003 Å
b	19.6563 ± 0.0005 Å
c	10.0974 ± 0.0004 Å
α	90°
β	109.55 ± 0.004°
γ	90°
Cell volume	1701.14 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0542
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
268942 (current)	2021-09-06	cif/ Updating files of 7158113, 7158114, 7158115 Original log message: Adding full bibliography for 7158113--7158115.cif.	7158115.cif
265700	2021-06-03	cif/ Adding structures of 7158113, 7158114, 7158115 via cif-deposit CGI script.	7158115.cif