Information card for entry 2224435

Structure parameters

• Chemical name: 3-(1-Methylpyrrolidin-2-ylidene)-3<i>H</i>-indole sesquihydrate
• Formula: C13 H17 N2 O1.5
• Calculated formula: C13 H17 N2 O1.5
• SMILES: CN1CCC/C1=C1/C=Nc2c1cccc2.O.O
• Title of publication: 3-(1-Methylpyrrolidin-2-ylidene)-3<i>H</i>-indole sesquihydrate
• Authors of publication: Helliwell, Madeleine; Aghazadeh, Masomeh; Baradarani, Mehdi M.; Joule, John A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3114
• a: 7.139 ± 0.005 Å
• b: 10.805 ± 0.008 Å
• c: 15.737 ± 0.011 Å
• α: 88.46 ± 0.013°
• β: 88.163 ± 0.014°
• γ: 71.506 ± 0.013°
• Cell volume: 1150.4 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes