Information card for entry 1506083

Structure parameters

• Formula: C8 H10 O3
• Calculated formula: C8 H10 O3
• SMILES: C1(=O)C[C@H]2[C@H](CC1)OC(=O)C2.C1(=O)C[C@@H]2[C@@H](CC1)OC(=O)C2
• Title of publication: Cis and trans selective 1,4-addition of a lithium dithioester enolate to 4-O-TBS-2-cyclohexenone.
• Authors of publication: Spivey, Alan C.; Martin, Laetitia J.; Grainger, Damian M.; Ortner, Jörg; White, Andrew J. P.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 3891 - 3894
• a: 10.921 ± 0.003 Å
• b: 6.2036 ± 0.0017 Å
• c: 11.144 ± 0.003 Å
• α: 90°
• β: 96.59 ± 0.02°
• γ: 90°
• Cell volume: 750 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54248 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No