Information card for entry 2105044

Structure parameters

• Chemical name: 5-hydroxy-6-phenyl-5,6-dihydro-pyrrolo[3,4-b]pyridin-7-one
• Formula: C13 H10 N2 O2
• Calculated formula: C13 H10 N2 O2
• SMILES: O=C1N(C(O)c2c1nccc2)c1ccccc1
• Title of publication: Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions
• Authors of publication: Checińska, Lilianna; Grabowsky, Simon; Małecka, Magdalena; Rybarczyk-Pirek, Agnieszka J.; Jóźwiak, Andrzej; Paulmann, Carsten; Luger, Peter
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: 569 - 581
• a: 13.659 ± 0.003 Å
• b: 6.256 ± 0.001 Å
• c: 12.862 ± 0.003 Å
• α: 90°
• β: 107 ± 0.03°
• γ: 90°
• Cell volume: 1051 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.021
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.034
• RFsqd: 0.022
• Goodness-of-fit parameter for all reflections included in the refinement: 2.4
• Diffraction radiation wavelength: 0.5 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes