Information card for entry 1559924

Structure parameters

• Common name: Asperginol B
• Formula: C27 H40 O5
• Calculated formula: C27 H40 O5
• SMILES: C([C@@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H]1[C@@]2(CC[C@@H](C(C)(C)O1)O)C)C)c1c(=O)oc(c(c1O)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: 12.4336 ± 0.0005 Å
• b: 17.1372 ± 0.0006 Å
• c: 17.1518 ± 0.0012 Å
• α: 90°
• β: 110.001 ± 0.006°
• γ: 90°
• Cell volume: 3434.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No