Information card for entry 4036218

Structure parameters

• Formula: C22 H22 N4
• Calculated formula: C22 H22 N4
• SMILES: n1n(ccc1)c1cc(c(cc1c1c(n2nccc2)cc(c(c1)C)C)C)C
• Title of publication: Palladium-Catalyzed Chelation-Assisted Regioselective Oxidative Dehydrogenative Homocoupling/Ortho-Hydroxylation in N-Phenylpyrazoles.
• Authors of publication: Batchu, Harikrishna; Bhattacharyya, Soumya; Kant, Ruchir; Batra, Sanjay
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7360 - 7374
• a: 8.221 ± 0.004 Å
• b: 9.119 ± 0.004 Å
• c: 14.037 ± 0.006 Å
• α: 101.304 ± 0.004°
• β: 97.129 ± 0.005°
• γ: 108.535 ± 0.005°
• Cell volume: 958.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No