Information card for entry 2019303

Structure parameters

• Chemical name: (4,4-Dimethyl-8-methylene-3-azabicyclo[3.3.1]non-2-en-2-yl)(1<i>H</i>-indol-3-yl)methanone
• Formula: C20 H22 N2 O
• Calculated formula: C20 H22 N2 O
• SMILES: O=C(c1c[nH]c2ccccc12)C1=NC([C@@H]2C[C@H]1C(=C)CC2)(C)C
• Title of publication: A polymorphic form of 4,4-dimethyl-8-methylene-3-azabicyclo[3.3.1]non-2-en-2-yl 3-indolyl ketone, an indole alkaloid extracted from <i>Aristotelia chilensis</i> (maqui)
• Authors of publication: Paz, Cristian; Becerra, José; Silva, Mario; Freire, Eleonora; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1509 - 1512
• a: 9.7841 ± 0.0005 Å
• b: 12.3479 ± 0.0007 Å
• c: 13.8639 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1674.94 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0803
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No