Information card for entry 7152349

Structure parameters

• Formula: C16 H18 N O3
• Calculated formula: C17 H19 N O4
• SMILES: O1[C@@H]2[C@@H](N3[C@@H](Cc4ccccc4)COC3=O)C[C@H]1C(=O)CC2
• Title of publication: Diastereoselective 1,3-dipolar cycloaddition of pyrylium ylides with chiral enamides.
• Authors of publication: Tchabanenko, Kirill; Sloan, Colleen; Bunetel, Yves-Mael; Mullen, Philip
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 4215 - 4219
• a: 7.3012 ± 0.0002 Å
• b: 9.1671 ± 0.0002 Å
• c: 21.9003 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1465.81 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No