Crystallography Open Database

Information card for entry 7155850

Preview

Coordinates	7155850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Br3 N O
Calculated formula	C12 H12 Br3 N O
SMILES	BrC(Br)(Br)CC1(c2c(N(C1=O)C)cccc2)C
Title of publication	Tandem radical cyclization to construct poly-brominated 2-oxindoles
Authors of publication	Chen, Fengjuan; Wang, Yajun; Zhao, Shijun; Jiang, Wei; Huo, Cong-De
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	9.8885 ± 0.0004 Å
b	11.7756 ± 0.0004 Å
c	24.4823 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2850.79 ± 0.19 Å³
Cell temperature	298.84 ± 0.1 K
Ambient diffraction temperature	298.84 ± 0.1 K
Number of distinct elements	5
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	0.0812
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
200001 (current)	2017-08-30	cif/ Adding structures of 7155850 via cif-deposit CGI script.	7155850.cif