Information card for entry 2016674

Structure parameters

• Chemical name: 2-(3-Hydroxypropyl)isoindoline-1,3-dione
• Formula: C11 H11 N O3
• Calculated formula: C11 H11 N O3
• SMILES: C1(=O)N(C(=O)c2ccccc12)CCCO
• Title of publication: 2-(3-Hydroxypropyl)isoindoline-1,3-dione: competition among hydrogen-bond acceptors
• Authors of publication: Wang, Honghao; Bache, Chris J.; Schwalbe, Carl H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o402 - o404
• a: 12.2439 ± 0.0017 Å
• b: 7.4543 ± 0.0008 Å
• c: 21.973 ± 0.002 Å
• α: 90°
• β: 94.282 ± 0.01°
• γ: 90°
• Cell volume: 1999.9 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1414
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes