Information card for entry 7153830

Structure parameters

• Formula: C23 H20 N2
• Calculated formula: C23 H20 N2
• SMILES: [C@H]1([C@H](C(c2ccccc2)=NN1c1ccccc1)c1ccccc1)C=C.[C@@H]1([C@@H](C(c2ccccc2)=NN1c1ccccc1)c1ccccc1)C=C
• 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: 20.666 ± 0.0016 Å
• b: 9.5448 ± 0.0006 Å
• c: 20.3329 ± 0.0018 Å
• α: 90°
• β: 117.451 ± 0.005°
• γ: 90°
• Cell volume: 3559.1 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• 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: 0.0946
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No