Information card for entry 7158668

Structure parameters

• Formula: C20 H30 O5
• Calculated formula: C20 H30 O5
• SMILES: O1[C@H]2C3=C([C@]([C@@H](C2)C)(CC/C(=C/CC[C@]1(CO)C)C)C)[C@H](OC3=O)O
• Title of publication: Neocucurbins A-G, novel macrocyclic diterpenes and their derivatives from Neocucurbitaria unguis-hominis FS685
• Authors of publication: Hu, Jinhua; Zhang, Wenge; Tan, Haibo; Li, Saini; Gao, Xiaoxia; Liu, Zhaoming; Wang, Yanlin; Liu, Hong-Xin; Zhang, Weimin
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 13.9823 ± 0.0004 Å
• b: 7.7311 ± 0.0002 Å
• c: 17.3343 ± 0.0005 Å
• α: 90°
• β: 92.675 ± 0.003°
• γ: 90°
• Cell volume: 1871.77 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0894
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No