Information card for entry 7119582

Structure parameters

• Formula: C28 H19 N3 O2
• Calculated formula: C28 H19 N3 O2
• SMILES: c1ccccc1C(=C=Cc1ccc(cc1)N(=O)=O)c1c2ccccc2nn1c1ccccc1
• Title of publication: Pd/Cu cooperative catalysis: an efficient synthesis of (3-isoindazolyl)allenes via cross-coupling of 2-alkynyl azobenzenes and terminal alkynes.
• Authors of publication: Zhu, Chuan; Feng, Chao; Yamane, Motoki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 2606 - 2609
• a: 11.5198 ± 0.0007 Å
• b: 16.0676 ± 0.0012 Å
• c: 12.8839 ± 0.0007 Å
• α: 90°
• β: 113.931 ± 0.002°
• γ: 90°
• Cell volume: 2179.7 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No