Information card for entry 4023672

Structure parameters

• Formula: C17 H21 N O6
• Calculated formula: C17 H21 N O6
• SMILES: N([C@H]1CO[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@@H]1OC(=O)C)C(=O)C
• Title of publication: Facile Preparation of a Highly Functionalized Tetrahydropyran by Catalytic Hydrogenation of an Oxazoline
• Authors of publication: Dusan Hesek; Mijoon Lee; Takao Yamaguchi; Bruce C. Noll; Shahriar Mobashery
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7349 - 7352
• a: 10.763 ± 0.0004 Å
• b: 4.9097 ± 0.0002 Å
• c: 16.0598 ± 0.0007 Å
• α: 90°
• β: 92.166 ± 0.003°
• γ: 90°
• Cell volume: 848.04 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No