Information card for entry 1543130

Structure parameters

• Chemical name: 1-Propyl-1<i>H</i>-indole-2,3-dione
• Formula: C11 H11 N O2
• Calculated formula: C11 H11 N O2
• SMILES: C1(=O)C(=O)N(CCC)c2ccccc12
• Title of publication: 1-Propyl-1<i>H</i>-indole-2,3-dione
• Authors of publication: Qachchachi, Fatima Zahrae; Kandri Rodi, Youssef; Haoudi, Amal; Essassi, El Mokhtar; Capet, Frédéric; Zouihri, Hafid
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160609
• a: 4.4666 ± 0.0002 Å
• b: 12.9169 ± 0.0006 Å
• c: 16.3857 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 945.37 ± 0.08 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: 0.0442
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes