Information card for entry 4104247

Structure parameters

• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: O1C(=C(C(=O)[C@]2(C1=C([C@@H](C(=C2)C)C(=C\CC(C)C)\C)C)C)C)OC.O1C(=C(C(=O)[C@@]2(C1=C([C@H](C(=C2)C)C(=C\CC(C)C)\C)C)C)C)OC
• Title of publication: Biomimetic Synthesis and Structural Reassignment of the Tridachiahydropyrones
• Authors of publication: Pallavi Sharma; Barry Lygo; William Lewis; John E. Moses
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5966 - 5972
• a: 8.6581 ± 0.001 Å
• b: 9.8765 ± 0.0012 Å
• c: 12.8693 ± 0.0016 Å
• α: 92.919 ± 0.002°
• β: 103.854 ± 0.002°
• γ: 113.448 ± 0.002°
• Cell volume: 966.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1341
• 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