Information card for entry 7108239

Structure parameters

• Chemical name: (Z)-Ethyl 2-(7-((trimethylsilyl)ethynyl)isochroman-1-ylidene)acetate
• Formula: C18 H22 O3 Si
• Calculated formula: C18 H22 O3 Si
• SMILES: C(=O)(/C=C\1c2c(CCO1)ccc(c2)C#C[Si](C)(C)C)OCC
• Title of publication: Organic acid induced olefination reaction of lactones
• Authors of publication: Hikaru Yanai; Takeo Taguchi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8967
• a: 19.733 ± 0.005 Å
• b: 12.199 ± 0.003 Å
• c: 7.4044 ± 0.0017 Å
• α: 90°
• β: 100.236 ± 0.003°
• γ: 90°
• Cell volume: 1754 ± 0.7 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0432
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No