Information card for entry 2204056

Structure parameters

• Common name: N-Phthaloyl-dl-alanine
• Chemical name: dl-2-(1,3-dioxoisoindolin-2-yl)propanoic acid
• Formula: C11 H9 N O4
• Calculated formula: C11 H9 N O4
• SMILES: OC(=O)C(N1C(=O)c2ccccc2C1=O)C
• Title of publication: N-Phthaloyl-dl-alanine
• Authors of publication: Wheeler, Kraig A.; Matthew Gordineer; Deschamps, Jeffrey R.
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1398 - o1400
• a: 9.8777 ± 0.0008 Å
• b: 10.488 ± 0.0008 Å
• c: 9.9723 ± 0.0008 Å
• α: 90°
• β: 93.131 ± 0.002°
• γ: 90°
• Cell volume: 1031.56 ± 0.14 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No