Information card for entry 7213210

Structure parameters

• Formula: C16 H22 O S
• Calculated formula: C16 H22 O S
• SMILES: S([C@@H]1C[C@@H]1/C=C/CO)c1c(c(cc(c1C)C)C)C
• Title of publication: Chiral organometallic reagents. Part XXV.1 The stereochemistry of the ring opening of cyclopropylallyllithium compounds
• Authors of publication: Hoffmann, Reinhard W.; Koberstein, Ralf
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 3
• Pages of publication: 595
• a: 5.73 ± 0.001 Å
• b: 12.176 ± 0.001 Å
• c: 20.499 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1430.2 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No