Information card for entry 4514822

Structure parameters

• Formula: C16 H21 N O2
• Calculated formula: C16 H21 N O2
• SMILES: CNC(=O)c1ccc(cc1)[C@@H]1[C@H](O)CCC=CCC1.CNC(=O)c1ccc(cc1)[C@H]1[C@@H](O)CCC=CCC1
• Title of publication: Stereoselective Palladium-Catalyzed 1,3-Arylboration of Unconjugated Dienes for Expedient Synthesis of 1,3-Disubstituted Cyclohexanes
• Authors of publication: Pang, Hailiang; Wu, Dong; Cong, Hengjiang; Yin, Guoyin
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 8555
• a: 23.054 ± 0.002 Å
• b: 8.4318 ± 0.0009 Å
• c: 7.3235 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1423.6 ± 0.2 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.2707
• Weighted residual factors for all reflections included in the refinement: 0.2796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No