Crystallography Open Database

Information card for entry 7157359

Preview

Coordinates	7157359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O3
Calculated formula	C19 H17 N O3
SMILES	C1(=O)c2ccccc2C(C(=O)N1C)(C)CC(=O)c1ccccc1
Title of publication	Visible-light-promoted acyl radical cascade reaction for accessing acylated isoquinoline-1,3(2H,4H)-dione derivatives.
Authors of publication	Su, Yingpeng; Zhang, Rong; Xue, Wenxuan; Liu, Xuan; Zhao, Yanan; Wang, Ke-Hu; Huang, Danfeng; Huo, Congde; Hu, Yulai
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	10
Pages of publication	1940 - 1948
a	9.0158 ± 0.0002 Å
b	10.7244 ± 0.0003 Å
c	32.8321 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3174.5 ± 0.14 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1723
Weighted residual factors for all reflections included in the refinement	0.181
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
250359 (current)	2020-04-05	cif/ Updating files of 7157359 Original log message: Adding full bibliography for 7157359.cif.	7157359.cif
248361	2020-02-21	cif/ Adding structures of 7157359 via cif-deposit CGI script.	7157359.cif