Crystallography Open Database

Information card for entry 8106810

Preview

Coordinates	8106810.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-(4-Acetyl-2,6-dimethyl-phenyl)-5,6-dichloro-isoindole-1,3-dione
Chemical name	2-(4-Acetyl-2,6-dimethyl-phenyl)-5,6-dichloro-isoindole-1,3-dione
Formula	C18 H13 Cl2 N O3
Calculated formula	C18 H13 Cl2 N O3
SMILES	c1(c(cc2c(c1)C(=O)N(C2=O)c1c(cc(cc1C)C(=O)C)C)Cl)Cl
Title of publication	Crystal structure of 2-(4-acetyl-2,6-dimethyl-phenyl)-5,6-dichloro-isoindole-1,3-dione, C18H13Cl2NO3
Authors of publication	Li, Feng-Cui; Shi, Qi-Lin; Zhou, Xiao-Hu; Ren, Yang; Xu, Hai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	149 - 151
a	13.6464 ± 0.0002 Å
b	18.1592 ± 0.0003 Å
c	13.9829 ± 0.0002 Å
α	90°
β	107.557 ± 0.001°
γ	90°
Cell volume	3303.66 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0334
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
281241 (current)	2023-03-02	cif/ Adding structures of 8106810 via cif-deposit CGI script.	8106810.cif