Information card for entry 1508800

Structure parameters

• Formula: C9 H15 I O2
• Calculated formula: C9 H15 I O2
• SMILES: C1(=O)CC[C@@H]([C@H](C(C)(C)C)I)O1
• Title of publication: Enantioselective iodolactonization of disubstituted olefinic acids using a bifunctional catalyst.
• Authors of publication: Fang, Chao; Paull, Daniel H.; Hethcox, J. Caleb; Shugrue, Christopher R.; Martin, Stephen F.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6290 - 6293
• a: 6.173 ± 0.002 Å
• b: 10.624 ± 0.003 Å
• c: 16.08 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1054.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No