Information card for entry 1501854

Structure parameters

• Common name: ABIV-284
• Formula: C17 H17 N3
• Calculated formula: C17 H17 N3
• SMILES: c1ccccc1C1=NNC(=NC1(C)C)c1ccccc1
• Title of publication: DAST-mediated cyclization of α,α-disubstituted-α-acylaminoketones: efficient and divergent synthesis of unprecedented heterocycles.
• Authors of publication: Bigot, Aurélien; Blythe, Judith; Pandya, Chirag; Wagner, Trixie; Loiseleur, Olivier
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 192 - 195
• a: 12.632 ± 0.003 Å
• b: 9.666 ± 0.002 Å
• c: 12.804 ± 0.003 Å
• α: 90°
• β: 116.024 ± 0.007°
• γ: 90°
• Cell volume: 1404.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No