Information card for entry 1566411

Structure parameters

• Formula: C18 H21 N O2
• Calculated formula: C18 H21 N O2
• SMILES: O(c1cc2c(cc1)[C@@H]1CC[C@H]([C@H]([C@@H]1CC2)C#N)C(=O)C)C.O(c1cc2c(cc1)[C@H]1CC[C@@H]([C@@H]([C@H]1CC2)C#N)C(=O)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: 7.2466 ± 0.0002 Å
• b: 8.3731 ± 0.0002 Å
• c: 12.6472 ± 0.0003 Å
• α: 95.047 ± 0.002°
• β: 96.626 ± 0.002°
• γ: 94.254 ± 0.002°
• Cell volume: 756.54 ± 0.03 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No