Information card for entry 1504581

Structure parameters

• Formula: C12 H17 I O3
• Calculated formula: C12 H17 I O3
• SMILES: IC([C@H]1OC(=O)[C@]2(C1)C=CCC[C@@H]2O)(C)C.IC([C@@H]1OC(=O)[C@@]2(C1)C=CCC[C@H]2O)(C)C
• Title of publication: Synthesis of (+/-)-vibralactone.
• Authors of publication: Zhou, Quan; Snider, Barry B.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1401 - 1404
• 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
• Ambient diffracton pressure: 100 kPa
• 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