Information card for entry 7109780

Structure parameters

• Formula: C21 H36 O3 Si
• Calculated formula: C21 H36 O3 Si
• SMILES: CC([Si](O[C@H]1C2=CC(=O)C[C@]2([C@H]2[C@H](C1)[C@H]([C@@H](CC2)C)O)C)(C)C)(C)C.CC([Si](O[C@@H]1C2=CC(=O)C[C@@]2([C@@H]2[C@@H](C1)[C@@H]([C@H](CC2)C)O)C)(C)C)(C)C
• Title of publication: Development of an expedient intramolecular Pauson-Khand reaction approach to stereoselectively construct the trans-decalin with a C1 quaternary chiral center
• Authors of publication: Li-Li Shi; Hong-Juan Shen; Li-Chao Fang; Jun Huang; Chuang-Chuang Li; Zhen Yang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8806
• a: 12.483 ± 0.003 Å
• b: 15.134 ± 0.003 Å
• c: 11.714 ± 0.002 Å
• α: 90°
• β: 93.92 ± 0.03°
• γ: 90°
• Cell volume: 2207.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2563
• Residual factor for significantly intense reflections: 0.1366
• Weighted residual factors for significantly intense reflections: 0.3827
• Weighted residual factors for all reflections included in the refinement: 0.4341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No