Information card for entry 2240280

Structure parameters

• Chemical name: 2-(1,3-Dioxoindan-2-yl)isoquinoline-1,3,4-trione
• Formula: C18 H9 N O5
• Calculated formula: C18 H9 N O5
• SMILES: O=C1N(C(=O)c2c(C1=O)cccc2)C1C(=O)c2ccccc2C1=O
• Title of publication: Crystal structure of 2-(1,3-dioxoindan-2-yl)isoquinoline-1,3,4-trione
• Authors of publication: Ghalib, Raza Murad; Chidan Kumar, C. S.; Hashim, Rokiah; Sulaiman, Othman; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o6 - o7
• a: 12.608 ± 0.0001 Å
• b: 13.6849 ± 0.0002 Å
• c: 8.4467 ± 0.0001 Å
• α: 90°
• β: 102.051 ± 0.001°
• γ: 90°
• Cell volume: 1425.27 ± 0.03 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: 0.036
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes