Information card for entry 1566409

Structure parameters

• Formula: C17 H18 Br N O
• Calculated formula: C17 H18 Br N O
• SMILES: Brc1cc2c(cc1)CC[C@@H]1[C@H]([C@H](CC[C@H]21)C(=O)C)C#N.Brc1cc2c(cc1)CC[C@H]1[C@@H]([C@@H](CC[C@@H]21)C(=O)C)C#N
• 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: 19.7377 ± 0.0002 Å
• b: 9.5738 ± 0.0001 Å
• c: 7.613 ± 0.0001 Å
• α: 90°
• β: 99.09 ± 0.001°
• γ: 90°
• Cell volume: 1420.52 ± 0.03 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.029
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No