Information card for entry 4025754

Structure parameters

• Formula: C19 H26 O4
• Calculated formula: C19 H26 O4
• SMILES: O=C1CCC[C@@H]2[C@]1([C@H]1CCC3(OCCO3)C(C1=CC2)(C)C)C=O.O=C1CCC[C@H]2[C@@]1([C@@H]1CCC3(OCCO3)C(C1=CC2)(C)C)C=O
• 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: 7.8705 ± 0.001 Å
• b: 9.0108 ± 0.0011 Å
• c: 12.0281 ± 0.0015 Å
• α: 72.039 ± 0.001°
• β: 83.456 ± 0.001°
• γ: 85.664 ± 0.0012°
• Cell volume: 805.43 ± 0.17 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: 0.0482
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No