Information card for entry 1566412

Structure parameters

• Formula: C25 H32 O2
• Calculated formula: C25 H32 O2
• SMILES: O=C(C1=C[C@H]2[C@@H](CC1)[C@]1(CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1C2)C)C
• Title of publication: Me2(CH2=CH)SiCN: a bifunctional ethylene equivalent for Diels-Alder reaction based controllable tandem synthesis
• Authors of publication: Wu, Wen-Biao; Mu, Bo-Shuai; Yu, Jin-Sheng; Zhou, Jian
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 12.196 ± 0.0005 Å
• b: 6.2725 ± 0.0002 Å
• c: 13.2067 ± 0.0007 Å
• α: 90°
• β: 97.53 ± 0.004°
• γ: 90°
• Cell volume: 1001.59 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2572
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No