Information card for entry 4029171

Structure parameters

• Formula: C11 H17 N O6
• Calculated formula: C11 H17 N O6
• SMILES: O1[C@@]2(N([C@](C(=O)OC)(C1)C)C(=O)O[C@]2(OC)C)C
• Title of publication: Influence of amino Acid stereocenters on the formation of bicyclic n,o-acetals.
• Authors of publication: Jiménez-Osés, Gonzalo; Aydillo, Carlos; Busto, Jesús H; Zurbano, María M; Peregrina, Jesús M; Avenoza, Alberto
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2556 - 2563
• a: 5.8457 ± 0.0004 Å
• b: 7.8597 ± 0.0005 Å
• c: 13.8602 ± 0.0009 Å
• α: 90°
• β: 96.64 ± 0.004°
• γ: 90°
• Cell volume: 632.54 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No