Information card for entry 4514821

Structure parameters

• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: O[C@@H]1C[C@@H](CC=C1)c1ccc(cc1)C(=O)NC.O[C@H]1C[C@H](CC=C1)c1ccc(cc1)C(=O)NC
• 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: 10.9605 ± 0.0011 Å
• b: 9.5967 ± 0.001 Å
• c: 11.9487 ± 0.0013 Å
• α: 90°
• β: 93.832 ± 0.005°
• γ: 90°
• Cell volume: 1254 ± 0.2 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 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: 0.1319
• Residual factor for significantly intense reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.2936
• Weighted residual factors for all reflections included in the refinement: 0.3018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.394
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No