Information card for entry 2238921

Structure parameters

• Chemical name: 1-Octylindoline-2,3-dione
• Formula: C16 H21 N O2
• Calculated formula: C16 H21 N O2
• SMILES: CCCCCCCCN1c2ccccc2C(=O)C1=O
• Title of publication: 1-Octylindoline-2,3-dione
• Authors of publication: Qachchachi, Fatima-Zahrae; Kandri Rodi, Youssef; Essassi, El Mokhtar; Kunz, Werner; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1801
• a: 20.266 ± 0.004 Å
• b: 4.6925 ± 0.0001 Å
• c: 15.7807 ± 0.0011 Å
• α: 90°
• β: 108.941 ± 0.018°
• γ: 90°
• Cell volume: 1419.5 ± 0.3 ų
• Cell temperature: 123 ± 0.18 K
• Ambient diffraction temperature: 123 ± 0.18 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: 0.064
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No