Information card for entry 1513161

Structure parameters

• Formula: C17 H25 N3 O2
• Calculated formula: C17 H25 N3 O2
• SMILES: CCCCC/N=C(\C(c1ccccc1)=N/O)N1CCOCC1
• Title of publication: Isocyanide-Mediated Multicomponent Synthesis of C-Oximinoamidines
• Authors of publication: Mercalli, Valentina; Meneghetti, Fiorella; Tron, Gian Cesare
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5902
• a: 11.62 ± 0.008 Å
• b: 8.989 ± 0.008 Å
• c: 15.81 ± 0.008 Å
• α: 90°
• β: 96.74 ± 0.01°
• γ: 90°
• Cell volume: 1640 ± 2 ų
• Cell temperature: 292 ± 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No