Crystallography Open Database

Information card for entry 2224006

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Structure parameters

Chemical name	2-(1,3-Dioxoisoindolin-2-yl)propanoic acid
Formula	C11 H9 N O4
Calculated formula	C11 H9 N O4
SMILES	O=C1N(C(=O)c2c1cccc2)[C@H](C(=O)O)C
Title of publication	2-(1,3-Dioxoisoindolin-2-yl)propanoic acid
Authors of publication	Raza, Abdul Rauf; Saddiqa, Aisha; Tahir, M. Nawaz; Danish, Muhammad; Majeed, Talat
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	11
Pages of publication	o2678
a	9.3056 ± 0.0008 Å
b	5.9768 ± 0.0004 Å
c	9.7583 ± 0.0008 Å
α	90°
β	110.988 ± 0.003°
γ	90°
Cell volume	506.73 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0819
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	Yes

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