Information card for entry 1559923

Structure parameters

• Common name: Asperginol A
• Formula: C27 H40 O6
• Calculated formula: C27 H40 O6
• SMILES: O1[C@H]2[C@@]([C@H]3[C@@]([C@H](Cc4c(=O)oc(c(c4O)C)C)C(=C)[C@H](O)C3)(CC2)C)(CC[C@H](O)C1(C)C)C
• Title of publication: Asperginols A and B, Diterpene Pyrones, from an <i>Aspergillus</i> sp. and the Structure Revision of Previously Reported Analogues.
• Authors of publication: Al-Khdhairawi, Amjad Ayad Qatran; Low, Yun-Yee; Manshoor, Nurhuda; Arya, Aditya; Jelecki, Maciej; Alshawsh, Mohammed Abdullah; Kamran, Sareh; Suliman, Rasha Saad; Low, Anis; Shivanagere Nagojappa, Narendra Babu; Weber, Jean-Frédéric F
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 3564 - 3570
• a: 11.5284 ± 0.0002 Å
• b: 13.0274 ± 0.0002 Å
• c: 17.2404 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2589.25 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No