Information card for entry 7116816

Structure parameters

• Formula: C20 H29 N O7
• Calculated formula: C20 H29 N O7
• SMILES: O1[C@@]2(O[C@H]3COC(O[C@H]3[C@@H]2OC1(C)C)(C)C)C(=O)[O-].c1(ccccc1)[C@@H](C)[NH3+]
• Title of publication: One hydrogen bond does not a separation make, or does it? Resolution of amines by diacetoneketogulonic acid
• Authors of publication: Nikoletta B. Bathori; Luigi R. Nassimbeni; Jacco van de Streek
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5664
• a: 14.4045 ± 0.0011 Å
• b: 6.2322 ± 0.0005 Å
• c: 23.4872 ± 0.0018 Å
• α: 90°
• β: 103.762 ± 0.002°
• γ: 90°
• Cell volume: 2048 ± 0.3 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: 0.0543
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No