Information card for entry 1567516

Structure parameters

• Common name: insuetusin A3
• Formula: C26 H36 O6
• Calculated formula: C26 H36 O6
• SMILES: O=C1[C@]2(C(=O)[C@](C(=C1C(=O)OC)C)(C)C[C@H]1[C@]2(CC[C@H]2C(C(=O)C[C@@H](O)[C@]12C)(C)C)C)C
• Title of publication: Discovery of branching meroterpenoid biosynthetic pathways in Aspergillus insuetus: involvement of two terpene cyclases with distinct cyclization modes
• Authors of publication: Tang, Jia; Matsuda, Yudai
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.7178 ± 0.0003 Å
• b: 15.2909 ± 0.0005 Å
• c: 15.5463 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2310.09 ± 0.13 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: 0.0331
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No