Information card for entry 1547687

Structure parameters

• Common name: Cupacinoxepin
• Formula: C30 H50 O3
• Calculated formula: C30 H50 O3
• SMILES: C1CC(=O)OC([C@H]2[C@]1([C@@H]1[C@](CC2)(C)O[C@]2([C@H](CC1)[C@@]1([C@@H](CC2)C(CCC1)(C)C)C)C)C)(C)C
• Title of publication: Bioinspired Synthesis of Pentacyclic Onocerane Triterpenoids
• Authors of publication: Bartels, Florian; Hong, Young J.; Ueda, Daijiro; Weber, Manuela; Sato, Tsutomu; Tantillo, Dean J.; Christmann, Mathias
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 18.4576 ± 0.0002 Å
• b: 18.4576 Å
• c: 7.4585 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2540.98 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 77
• Hermann-Mauguin space group symbol: P 42
• Hall space group symbol: P 4c
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No