Information card for entry 1505893

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: [C@@H]12OC(=O)C[C@]3(CC([C@H]4[C@@]13[C@@H](CC4)C(=O)O2)(C)C)C
• Title of publication: Penifulvin A: a sesquiterpenoid-derived metabolite containing a novel dioxa[5,5,5,6]fenestrane ring system from a fungicolous isolate of Penicillium griseofulvum.
• Authors of publication: Shim, Sang Hee; Swenson, Dale C.; Gloer, James B.; Dowd, Patrick F.; Wicklow, Donald T.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 1225 - 1228
• a: 7.9496 ± 0.0008 Å
• b: 12.7043 ± 0.0013 Å
• c: 13.1705 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1330.1 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No