Information card for entry 1516752

Structure parameters

• Formula: C8 H12 O2
• Calculated formula: C8 H12 O2
• SMILES: O=CC1=CC[C@H](C[C@H]1O)C
• Title of publication: Enantioselective organocatalytic formal [3 + 3]-cycloaddition of alpha,beta-unsaturated aldehydes and application to the asymmetric synthesis of (-)-isopulegol hydrate and (-)-cubebaol.
• Authors of publication: Hong, Bor-Cherng; Wu, Ming-Fun; Tseng, Hsing-Chang; Liao, Ju-Hsiou
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2217 - 2220
• a: 7.773 ± 0.002 Å
• b: 6.401 ± 0.002 Å
• c: 8.075 ± 0.003 Å
• α: 90°
• β: 103.792 ± 0.005°
• γ: 90°
• Cell volume: 390.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0561
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No