Information card for entry 2019708

Structure parameters

• Common name: Hobartine
• Chemical name: (1<i>R</i>)-3-[(1<i>S</i>,5<i>S</i>)-(4,4,8-Trimethylbicyclo[3.3.1]non-7-en-2-yl)methyl]-2,3-dihydro-1<i>H</i>-indole
• Formula: C20 H26 N2
• Calculated formula: C20 H26 N2
• SMILES: [nH]1cc(c2ccccc12)C[C@H]1NC([C@@H]2C[C@H]1C(=CC2)C)(C)C
• Title of publication: Hobartine: a tetracyclic indole alkaloid extracted from <i>Aristotelia chilensis</i> (maqui)
• Authors of publication: Paz Robles, Cristian; Badilla Vidal, Natalia; Suarez, Sebastián; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 1075 - 1078
• a: 9.0358 ± 0.0005 Å
• b: 9.0395 ± 0.0004 Å
• c: 11.4988 ± 0.0007 Å
• α: 90°
• β: 111.298 ± 0.006°
• γ: 90°
• Cell volume: 875.07 ± 0.09 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes