Information card for entry 4515694

Structure parameters

• Formula: C21 H25 N3
• Calculated formula: C21 H25 N3
• SMILES: N1(N=C(N([C]1)c1c(cc(cc1C)C)C)C)c1c(cc(cc1C)C)C
• Title of publication: TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
• Authors of publication: Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 6079
• a: 8.0652 ± 0.0006 Å
• b: 8.3219 ± 0.0012 Å
• c: 14.129 ± 0.0018 Å
• α: 77.347 ± 0.006°
• β: 83.454 ± 0.006°
• γ: 80.93 ± 0.006°
• Cell volume: 910.59 ± 0.19 ų
• Cell temperature: 100.04 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No