Information card for entry 7115294

Structure parameters

• Formula: C15 H19 N O
• Calculated formula: C15 H19 N O
• SMILES: O=C(c1ccc(N[C@H]2CCCC(=C2)C)cc1)C
• Title of publication: n-Bu4NI/TBHP-catalyzed direct amination of allylic and benzylic C(sp3)-H with anilines under metal-free conditions
• Authors of publication: Xusheng Zhang; Min Wang; Pinhua Li; Lei Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8006
• a: 7.9717 ± 0.0007 Å
• b: 11.1704 ± 0.0009 Å
• c: 14.2796 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1271.56 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No