Information card for entry 1502915

Structure parameters

• Chemical name: (3S*,4R*)-(E)-3,4-dimethyl-1-phenyl-3-pivaloyloxy-6-(trimethylsilyl)-1-hexen-5-yn
• Formula: C22 H32 O2 Si
• Calculated formula: C22 H32 O2 Si
• SMILES: [Si](C)(C)(C)C#C[C@@H](C)[C@@](OC(=O)C(C)(C)C)(C)/C=C/c1ccccc1.[Si](C)(C)(C)C#C[C@H](C)[C@](OC(=O)C(C)(C)C)(C)/C=C/c1ccccc1
• Title of publication: Preparation of syn-tertiary homoallylic alcohols utilizing allenyltitanocenes generated by reductive titanation of gamma-trimethylsilylpropargylic carbonates.
• Authors of publication: Yatsumonji, Yasutaka; Sugita, Takenori; Tsubouchi, Akira; Takeda, Takeshi
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 1968 - 1971
• a: 6.25173 ± 0.00011 Å
• b: 10.8641 ± 0.0002 Å
• c: 32.1254 ± 0.0006 Å
• α: 90°
• β: 94.065 ± 0.001°
• γ: 90°
• Cell volume: 2176.45 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No