Information card for entry 4115337

Structure parameters

• Formula: C17 H28 N4
• Calculated formula: C17 H28 N4
• SMILES: n1c(c2nc([nH]c2nc1)CCC(C)(C)C)CCC(C)(C)C
• Title of publication: Intermolecular Coupling of Isomerizable Alkenes to Heterocycles via Rhodium-Catalyzed C-H Bond Activation
• Authors of publication: Kian L. Tan; Robert G. Bergman; Jonathan A. Ellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13964 - 13965
• a: 6.0001 ± 0.0002 Å
• b: 12.2626 ± 0.0005 Å
• c: 12.4228 ± 0.0002 Å
• α: 74.897 ± 0.003°
• β: 77.983 ± 0.002°
• γ: 79.092 ± 0.002°
• Cell volume: 854.26 ± 0.05 ų
• Cell temperature: 143.2 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 significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.384
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No