Information card for entry 1547684

Structure parameters

• Formula: C18 H31.5 O1.12
• Calculated formula: C18 H31.125 O1.125
• SMILES: [C@H]12CC[C@]([C@H]([C@@]1(CCCC2(C)C)C)C=C)(C)O
• 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: 23.112 ± 0.004 Å
• b: 23.112 Å
• c: 7.0532 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3262.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No