Crystallography Open Database

Information card for entry 7158168

Preview

Coordinates	7158168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2 O2
Calculated formula	C16 H12 N2 O2
SMILES	O=C1N(Cc2c1cccc2)C1NC(=O)c2c1cccc2
Title of publication	Copper-promoted direct amidation of isoindolinone scaffolds by sodium persulfate.
Authors of publication	Lai, Huifang; Xu, Jiexin; Lin, Jin; Zha, Daijun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	35
Pages of publication	7621 - 7626
a	15.006 ± 0.006 Å
b	6.157 ± 0.002 Å
c	27.288 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2521.2 ± 1.6 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0898
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
269784 (current)	2021-10-06	cif/ Updating files of 7158168, 7158169 Original log message: Adding full bibliography for 7158168--7158169.cif.	7158168.cif
267483	2021-07-13	cif/ Adding structures of 7158168, 7158169 via cif-deposit CGI script.	7158168.cif