Information card for entry 7153828

Structure parameters

• Formula: C17 H17 N O2
• Calculated formula: C17 H17 N O2
• SMILES: [C@]1(C(C)(C)C(c2ccccc2)=NO1)(c1ccccc1)O
• Title of publication: TEMPO-mediated allylic C-H amination with hydrazones.
• Authors of publication: Zhu, Xu; Chiba, Shunsuke
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 26
• Pages of publication: 4567 - 4570
• a: 8.6589 ± 0.0007 Å
• b: 10.1791 ± 0.0006 Å
• c: 15.9766 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1408.17 ± 0.18 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No