Crystallography Open Database

Information card for entry 8107674

Preview

Coordinates	8107674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N O3
Calculated formula	C17 H13 N O3
SMILES	O=C(c1ccccc1)CCN1C(=O)c2ccccc2C1=O
Title of publication	Synthesis and crystal structure of 2-(3-oxo-3-phenylpropyl)isoindoline-1,3-dione, C17H13NO3
Authors of publication	Shi, Ju-Mei; Hao, Yong-Jia; Xu, Lian-Hua; Zhou, Ying; Wang, Hua-Bin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1107 - 1108
a	9.5306 ± 0.0002 Å
b	6.1971 ± 0.0002 Å
c	23.3849 ± 0.0007 Å
α	90°
β	101.445 ± 0.003°
γ	90°
Cell volume	1353.7 ± 0.07 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	4
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	0.0689
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1814
Weighted residual factors for all reflections included in the refinement	0.1909
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287774 (current)	2023-11-24	cif/ Adding structures of 8107674 via cif-deposit CGI script.	8107674.cif