Information card for entry 2209291

Structure parameters

• Common name: ophiobolin A
• Chemical name: (2'S,3'S,3aR,5'R,6aS,9R,9aS,10aR)-1,3a,4,4',5',6a,7,8,9,9a,10,10a- dodecahydro-9-hydroxy-3',9,10a-trimethyl-5'-(2-methylpropen-1-yl)-7- oxospiro[dicyclopenta[a,d]cyclooctene-3(2H),2'(3'H)-furan]-6-carbaldehyde
• Formula: C25 H36 O4
• Calculated formula: C25 H36 O4
• SMILES: O[C@]1([C@H]2C[C@@]3([C@@H](CC=C([C@H]2C(=O)C1)C=O)[C@]1(O[C@H](C[C@@H]1C)C=C(C)C)CC3)C)C
• Title of publication: Ophiobolin A
• Authors of publication: Anna Andolfi; Antonio Evidente; Antonello Santini; Angela Tuzi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2195 - o2197
• a: 7.251 ± 0.004 Å
• b: 14.756 ± 0.009 Å
• c: 20.55 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2199 ± 3 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: 0.1198
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes