Information card for entry 7153479

Structure parameters

• Formula: C20 H21 N3 O2
• Calculated formula: C20 H21 N3 O2
• SMILES: C\1(=C(\C(=O)OC)/C(=N\Nc2ccccc2)c2ccccc2)CCCN1
• Title of publication: Reaction of heterocyclic enamines with nitrile oxide and nitrilimine precursors.
• Authors of publication: Altuğ, Cevher; Dürüst, Yasar; Elliott, Mark C.; Kariuki, Benson M.; Rorstad, Tillique; Zaal, Mark
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4978 - 4986
• a: 10.439 ± 0.0007 Å
• b: 8.2177 ± 0.0007 Å
• c: 20.2299 ± 0.0013 Å
• α: 90°
• β: 102.142 ± 0.004°
• γ: 90°
• Cell volume: 1696.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No