Crystallography Open Database

Information card for entry 7156468

Preview

Coordinates	7156468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Br N O2
Calculated formula	C12 H12 Br N O2
Title of publication	Tandem radical cyclization of N-methacryloyl benzamides with CBr<sub>4</sub> to construct brominated isoquinolinediones.
Authors of publication	Huang, Songhai; Niu, Pengfei; Su, Yingpeng; Hu, Dongcheng; Huo, Congde
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	41
Pages of publication	7748 - 7752
a	6.8559 ± 0.0006 Å
b	13.8455 ± 0.0012 Å
c	12.3109 ± 0.0011 Å
α	90°
β	97.553 ± 0.003°
γ	90°
Cell volume	1158.45 ± 0.18 Å³
Cell temperature	571 ± 2 K
Ambient diffraction temperature	571 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
230627 (current)	2019-11-17	cif/ Updating files of 7156468 Original log message: Adding full bibliography for 7156468.cif.	7156468.cif
211293	2018-10-03	cif/ Adding structures of 7156468 via cif-deposit CGI script.	7156468.cif