Information card for entry 4029169

Structure parameters

• Formula: C12 H17 N O6
• Calculated formula: C12 H17 N O6
• SMILES: O(C)[C@@]12OC(=O)N3[C@H](C(=O)OC)CO[C@@]13CCCC2
• 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: 6.054 ± 0.0007 Å
• b: 9.948 ± 0.0014 Å
• c: 20.427 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1230.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1589
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No