Information card for entry 4027600

Structure parameters

• Formula: C20 H19 N3 O
• Calculated formula: C20 H19 N3 O
• SMILES: O=N1C(N=C(c2ccccc2)C=1c1cn(c2c1cccc2)C)(C)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: 8.7269 ± 0.0011 Å
• b: 19.5851 ± 0.0017 Å
• c: 10.0288 ± 0.0006 Å
• α: 90°
• β: 101.028 ± 0.008°
• γ: 90°
• Cell volume: 1682.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.102
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.039
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No