Information card for entry 2222685

Structure parameters

• Common name: 6-α-acetoxygedunin
• Chemical name: (1<i>S</i>,3a<i>S</i>,4a<i>R</i>,4b<i>S</i>,5<i>S</i>,6<i>R</i>, 6a<i>R</i>,10a<i>R</i>,10b<i>R</i>,12a<i>S</i>)-5,6-bis(acetyloxy)- 1-(3-furyl)-1,5,6,6a,7,10a,10b,11,12,12a-decahydro-4b,7,7,10a,12a- pentamethyloxireno[<i>c</i>]phenanthro[1,2-<i>d</i>]pyran- 3,8(3a<i>H</i>,4b<i>H</i>)-dione
• Formula: C30 H36 O9
• Calculated formula: C30 H36 O9
• SMILES: O=C1C=C[C@]2([C@H](C1(C)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)C
• Title of publication: 6α-Acetoxygedunin
• Authors of publication: Hofer, Margit; Greger, Harald; Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1942 - o1943
• a: 6.475 ± 0.002 Å
• b: 14.914 ± 0.005 Å
• c: 28.713 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2772.8 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes