Information card for entry 2200749

Structure parameters

• Common name: Denudatin A
• Chemical name: (2S,3R,3aR)-2-(1,3-benzodioxol-5-yl)-3,3a-dihydro-3a-methoxy-3- methyl-5-(2-propenyl)-6(2H)-benzofuranone
• Formula: C20 H20 O5
• Calculated formula: C20 H20 O5
• SMILES: O1c2cc(ccc2OC1)[C@H]1OC2=CC(=O)C(=C[C@]2([C@@H]1C)OC)CC=C
• Title of publication: Denudatin <i>A</i>, a neolignan from <i>Magnolia soulangiana</i>
• Authors of publication: Song, Qi; 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: o1105 - o1106
• a: 17.8678 ± 0.0017 Å
• b: 6.7905 ± 0.0018 Å
• c: 16.382 ± 0.002 Å
• α: 90°
• β: 120.114 ± 0.01°
• γ: 90°
• Cell volume: 1719.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes