Information card for entry 1567519

Structure parameters

• Common name: insuetusin B3
• Formula: C26 H40 O5
• Calculated formula: C26 H40 O5
• SMILES: O(C)C(=O)[C@@H]1C(=O)C(=C2O[C@@]3([C@@H](C[C@@]2([C@H]1C)C)[C@]1([C@H](CC3)C([C@H](O)CC1)(C)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: 7.5943 ± 0.0003 Å
• b: 14.3966 ± 0.0005 Å
• c: 21.25 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2323.31 ± 0.15 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: 0.0349
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No