Information card for entry 2105045

Structure parameters

• Chemical name: (3S)-3-hydroxy-2,3-diphenyl-2,3-dihydro-pyrrolo[3,4-c]pyridine-1-one
• Formula: C19 H14 N2 O2
• Calculated formula: C19 H14 N2 O2
• SMILES: O=C1c2ccncc2[C@@](N1c1ccccc1)(O)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: 7.875 ± 0.002 Å
• b: 9.892 ± 0.002 Å
• c: 18.843 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1467.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for all reflections included in the refinement: 0.033
• RFsqd: 0.039
• Goodness-of-fit parameter for all reflections included in the refinement: 2.529
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes