Information card for entry 4118893

Structure parameters

• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: O=C1O[C@@H]2C([C@@H]3[C@@]41CCC=C(C(=O)[C@@H]3[C@@H]24)C)(C)C
• Title of publication: The Correct Structure of Aquatolide-Experimental Validation of a Theoretically-Predicted Structural Revision
• Authors of publication: Michael W. Lodewyk; Cristian Soldi; Paul B. Jones; Marilyn M. Olmstead; Juan Rita; Jared T. Shaw; Dean J. Tantillo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 18550 - 18553
• a: 9.398 ± 0.0012 Å
• b: 6.1397 ± 0.0008 Å
• c: 11.6079 ± 0.0016 Å
• α: 90°
• β: 109.978 ± 0.004°
• γ: 90°
• Cell volume: 629.48 ± 0.14 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No