Information card for entry 4111269

Structure parameters

• Formula: C24 H33 O6
• Calculated formula: C24 H34 O6
• SMILES: O1CC2=C3[C@](CC[C@H]2OC(=O)C)(CC[C@]2([C@@H]([C@H](OC(=O)C)C(=O)[C@H]2[C@H]13)C(C)C)C)C
• Title of publication: Total Synthesis of (-)-Heptemerone B and (-)-Guanacastepene E
• Authors of publication: Aubry K. Miller; Chambers C. Hughes; Joshua J. Kennedy-Smith; Stefan N. Gradl; Dirk Trauner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 17057 - 17062
• a: 8.31 ± 0.001 Å
• b: 26.062 ± 0.003 Å
• c: 10.237 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2217.1 ± 0.4 ų
• Cell temperature: 171.2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.467
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No