Information card for entry 4025756

Structure parameters

• Formula: C19 H28 O2
• Calculated formula: C19 H28 O2
• SMILES: O=C1C(C2=CC[C@@H]3[C@]([C@H]2CC1)(C(=O)CC(C3)(C)C)C)(C)C.O=C1C(C2=CC[C@H]3[C@@]([C@@H]2CC1)(C(=O)CC(C3)(C)C)C)(C)C
• Title of publication: Studies toward the Total Syntheses of Cucurbitacins B and D
• Authors of publication: Michael E. Jung; Rebecca M. Lui
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7146 - 7158
• a: 11.1254 ± 0.001 Å
• b: 6.3299 ± 0.0007 Å
• c: 23.59 ± 0.002 Å
• α: 90°
• β: 103.19 ± 0.007°
• γ: 90°
• Cell volume: 1617.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1508
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No