Crystallography Open Database

Information card for entry 7216616

Preview

Coordinates	7216616.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid
Formula	C15 H9 N O4
Calculated formula	C15 H9 N O4
SMILES	C1(=O)N(C(=O)c2ccccc12)c1c(cccc1)C(=O)O
Title of publication	Hydrogen bonding in phthalimido carboxylic acids: cyclic voltammetric study and correlation with photochemical reactivity. Part 2.1 Aliphatic and aromatic acidsElectronic supplementary information (ESI) available: X-ray crystallographic data and cyclic voltammograms. See http://www.rsc.org/suppdata/p2/b1/b105860f/
Authors of publication	Oelgemöller, Michael; Haeuseler, Andreas; Schmittel, Michael; Griesbeck, Axel G.; Lex, Johann; Inoue, Yoshihisa
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2002
Journal issue	3
Pages of publication	676
a	12.528 ± 0.001 Å
b	7.897 ± 0.001 Å
c	12.892 ± 0.001 Å
α	90°
β	103.19 ± 0.01°
γ	90°
Cell volume	1241.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.057
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180497 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/66.	7216616.cif
116884	2014-06-14	cif/ Adding structures of 7216616 via cif-deposit CGI script.	7216616.cif