Information card for entry 4027601

Structure parameters

• Formula: C21 H21 N3
• Calculated formula: C21 H21 N3
• SMILES: n1(cc(c2ccccc12)C1=NC(N=C1c1ccccc1)(C)CC)C
• Title of publication: Palladium(II)-Catalyzed Oxidative C-H/C-H Coupling and Eliminative SNH Reactions in Direct Functionalization of Imidazole Oxides with Indoles
• Authors of publication: Mikhail V. Varaksin; Irina A. Utepova; Oleg N. Chupakhin; Valery N. Charushin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9087 - 9093
• a: 7.0534 ± 0.0007 Å
• b: 9.6657 ± 0.001 Å
• c: 13.8868 ± 0.0014 Å
• α: 84.001 ± 0.008°
• β: 77.75 ± 0.009°
• γ: 74.099 ± 0.009°
• Cell volume: 888.71 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.1356
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No