Information card for entry 1558817

Structure parameters

• Formula: C38.5 H57 O5.5
• Calculated formula: C37 H54 O5
• SMILES: c12cc(cc(c1C(=O)CC[C@@H]2[C@@H](/C=C(/CC[C@@]1([C@H](C[C@H]2[C@H]3[C@H]1CCC[C@]3([C@H](C[C@@H]2C(=C)C)O)C)C)C)C)O)OC)OC
• Title of publication: Guanahanolide A, a Meroterpenoid with a Sesterterpene Skeleton from Coral-Derived Streptomyces sp.
• Authors of publication: Marchbank, Douglas H.; Ptycia-Lamky, Vernon C.; Decken, Andreas; Haltli, Bradley A.; Kerr, Russell G.
• Journal of publication: Organic Letters
• Year of publication: 2020
• a: 10.479 ± 0.002 Å
• b: 10.076 ± 0.002 Å
• c: 34.499 ± 0.007 Å
• α: 90°
• β: 93.585 ± 0.006°
• γ: 90°
• Cell volume: 3635.5 ± 1.2 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No