Information card for entry 7105524

Structure parameters

• Formula: C16 H17 N O5
• Calculated formula: C16 H17 N O5
• SMILES: O1[C@H]2[C@@](N=C1)([C@H](c1c2cccc1)CC(=O)OC)C(=O)OCC
• Title of publication: Tandem Michael addition/intramolecular isocyanide [3 + 2] cycloaddition: highly diastereoselective one pot synthesis of fused oxazolines
• Authors of publication: Zhang, Lingjuan; Xu, Xianxiu; Tan, Jing; Pan, Ling; Xia, Wenming; Liu, Qun
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 3357 - 3359
• a: 7.575 ± 0.0008 Å
• b: 12.048 ± 0.0012 Å
• c: 16.684 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1522.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0851
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No