Information card for entry 2200722

Structure parameters

• Common name: futoenone
• Chemical name: (2R,4R,5S,5aR)-rel-(-)-4-(1,3-benzodioxol-5-yl)-2,3,4,5- tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-benzoepin-8-one
• Formula: C20 H20 O5
• Calculated formula: C20 H20 O5
• SMILES: O1c2cc(ccc2OC1)[C@@H]1[C@@H](C)[C@]23C(=CC(=O)C(=C2)OC)O[C@H](C3)C1
• Title of publication: Futoenone, a neolignan from <i>Magnolia soulangiana</i>
• Authors of publication: Song, Qi; Billodeaux, Damon R.; Fronczek, Frank R.; Fischer, Nikolaus H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1094 - o1095
• a: 7.521 ± 0.0006 Å
• b: 7.521 ± 0.0006 Å
• c: 25.2821 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1238.5 ± 0.15 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes