Information card for entry 1547685

Structure parameters

• Formula: C30 H53 O2.5
• Calculated formula: C30 H53 O2.5
• SMILES: C1C[C@@H](C([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)O.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: 6.52639 ± 0.00006 Å
• b: 61.44 ± 0.0005 Å
• c: 7.08782 ± 0.00006 Å
• α: 90°
• β: 113.23 ± 0.0004°
• γ: 90°
• Cell volume: 2611.67 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No