Information card for entry 7116818

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: 14.634 ± 0.003 Å
• b: 6.2305 ± 0.0012 Å
• c: 11.855 ± 0.002 Å
• α: 90°
• β: 102.86 ± 0.03°
• γ: 90°
• Cell volume: 1053.8 ± 0.4 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: 0.042
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No