Information card for entry 1567520

Structure parameters

• Common name: insuetusin B7
• Formula: C26 H38 O7
• Calculated formula: C26 H38 O7
• SMILES: O(C)C(=O)[C@]1(O)C(=O)C(=C2O[C@]3(C[C@H](O)[C@@H]4C(C(=O)CC[C@]4([C@@H]3C[C@@]2([C@H]1C)C)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: 8.2802 ± 0.0006 Å
• b: 11.1074 ± 0.0008 Å
• c: 13.0738 ± 0.0009 Å
• α: 90°
• β: 90.752 ± 0.002°
• γ: 90°
• Cell volume: 1202.31 ± 0.15 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0285
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No