Crystallography Open Database

Information card for entry 1567552

Preview

Coordinates	1567552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N O3
Calculated formula	C21 H19 N O3
Title of publication	A switchable redox annulation of 2-nitroarylethanols affording N-heterocycles: photoexcited nitro as a multifunctional handle
Authors of publication	Wang, Bin; Ren, Hongyuan; Cao, Hou-Ji; Lu, Changsheng; Yan, Hong
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	37
Pages of publication	11074 - 11082
a	14.0103 ± 0.0013 Å
b	35.603 ± 0.003 Å
c	11.376 ± 0.0013 Å
α	90°
β	117.174 ± 0.003°
γ	90°
Cell volume	5048.1 ± 0.9 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.2031
Weighted residual factors for all reflections included in the refinement	0.2247
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
278409 (current)	2022-10-07	cif/ Updating files of 1567549, 1567550, 1567551, 1567552 Original log message: Adding full bibliography for 1567549--1567552.cif.	1567552.cif
277507	2022-09-01	cif/ Adding structures of 1567549, 1567550, 1567551, 1567552 via cif-deposit CGI script.	1567552.cif