Information card for entry 4028910

Structure parameters

• Formula: C13 H17 N O4
• Calculated formula: C13 H17 N O4
• SMILES: N1(Cc2ccc(cc2)OC)C(=O)CC[C@H](O)[C@H]1O.N1(Cc2ccc(cc2)OC)C(=O)CC[C@@H](O)[C@@H]1O
• Title of publication: Diastereoselective Ritter Reactions of Chiral CyclicN-Acyliminium Ions: Synthesis of Pyrido- and Pyrrolo[2,3-d]oxazoles and 4-Hydroxy-5-N-acylaminopyrrolidines and 5-Hydroxy-6-N-acylaminopiperidines
• Authors of publication: Morgan, Ian R.; Yazici, Arife; Pyne, Stephen G.; Skelton, Brian W.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2943 - 2946
• a: 10.334 ± 0.003 Å
• b: 11.054 ± 0.001 Å
• c: 10.822 ± 0.003 Å
• α: 90°
• β: 94.57 ± 0.02°
• γ: 90°
• Cell volume: 1232.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No