Information card for entry 1547081

Structure parameters

• Formula: C17 H18 N4 O3
• Calculated formula: C17 H18 N4 O3
• SMILES: O([C@H](n1c2c(N(C(=O)N(C2=O)C)C)nc1)C=C)Cc1ccccc1
• Title of publication: Pd-Catalyzed Hydroamination of Alkoxyallenes with Azole Heterocycles: Examples and Mechanistic Proposal.
• Authors of publication: Bernar, Ivan; Fiser, Béla; Blanco-Ania, Daniel; Gómez-Bengoa, Enrique; Rutjes, Floris P. J. T.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4211 - 4214
• a: 8.8973 ± 0.0005 Å
• b: 10.3854 ± 0.0006 Å
• c: 10.5682 ± 0.0005 Å
• α: 113.149 ± 0.002°
• β: 92.819 ± 0.002°
• γ: 112.907 ± 0.002°
• Cell volume: 803.17 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No