Crystallography Open Database

Information card for entry 7157704

Preview

Coordinates	7157704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O3
Calculated formula	C21 H21 N O3
Title of publication	Iron-catalyzed radical cascade 6-<i>endo</i> cyclization of dienes towards fused nitrogen heterocycles initiated by an alkoxycarbonyl radical.
Authors of publication	Qiao, Shanshan; Qian, Peng-Cheng; Chen, Fan; Cheng, Jiang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	36
Pages of publication	7086 - 7089
a	8.3648 ± 0.0003 Å
b	24.4988 ± 0.0011 Å
c	8.6463 ± 0.0004 Å
α	90°
β	106.405 ± 0.002°
γ	90°
Cell volume	1699.73 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0564
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
258968 (current)	2020-11-06	cif/ Updating files of 7157704 Original log message: Adding full bibliography for 7157704.cif.	7157704.cif
256338	2020-09-11	cif/ Adding structures of 7157704 via cif-deposit CGI script.	7157704.cif