Information card for entry 1502611

Structure parameters

• Formula: C14 H14 O3
• Calculated formula: C14 H14 O3
• SMILES: O1C(=O)C(=C)[C@@H]2CCC=C3CC(=O)C(=C3[C@@H]12)C.O1C(=O)C(=C)[C@H]2CCC=C3CC(=O)C(=C3[C@H]12)C
• Title of publication: An allenic Pauson-Khand approach to 6,12-guaianolides.
• Authors of publication: Grillet, Francois; Huang, Chaofeng; Brummond, Kay M.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 6304 - 6307
• a: 8.107 ± 0.002 Å
• b: 8.585 ± 0.002 Å
• c: 9.637 ± 0.002 Å
• α: 112.308 ± 0.004°
• β: 107.086 ± 0.004°
• γ: 97.024 ± 0.005°
• Cell volume: 572 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No