Information card for entry 4025753

Structure parameters

• Formula: C21 H32 O3
• Calculated formula: C21 H32 O3
• SMILES: O1CCOC21CC[C@@H]1C(=CC[C@H]3[C@]1(C)C(=O)CCC3(C)C)C2(C)C.O1CCOC21CC[C@H]1C(=CC[C@@H]3[C@@]1(C)C(=O)CCC3(C)C)C2(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: 7.334 ± 0.006 Å
• b: 10.834 ± 0.008 Å
• c: 12.736 ± 0.01 Å
• α: 67.154 ± 0.007°
• β: 86.631 ± 0.008°
• γ: 73.542 ± 0.008°
• Cell volume: 892.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No