Information card for entry 4023763

Structure parameters

• Formula: C12 H17 I O3
• Calculated formula: C12 H17 I O3
• SMILES: C1(=O)O[C@@H](C[C@@]21C=CCC[C@@H]2O)C(C)(C)I.C1(=O)O[C@H](C[C@]21C=CCC[C@H]2O)C(C)(C)I
• Title of publication: Synthesis of (±)- and (-)-Vibralactone and Vibralactone C
• Authors of publication: Quan Zhou; Barry B. Snider
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8049 - 8056
• a: 6.6159 ± 0.0002 Å
• b: 24.3508 ± 0.0007 Å
• c: 8.0178 ± 0.0002 Å
• α: 90°
• β: 99.115 ± 0.002°
• γ: 90°
• Cell volume: 1275.38 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for all reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No