Information card for entry 4111270

Structure parameters

• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: O([C@H]1CCCC[C@@H]1c1ccccc1)C(=O)[C@@H](O)[C@H](C(=C)C)C(C)C.O([C@@H]1CCCC[C@H]1c1ccccc1)C(=O)[C@H](O)[C@@H](C(=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: 6.768 ± 0.001 Å
• b: 10.522 ± 0.002 Å
• c: 14.194 ± 0.003 Å
• α: 108.49 ± 0.002°
• β: 96.165 ± 0.003°
• γ: 93.944 ± 0.003°
• Cell volume: 947.4 ± 0.3 ų
• Cell temperature: 108.2 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: 0.0804
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.482
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No