Information card for entry 7116814

Structure parameters

• Formula: C17 H31 N O7
• Calculated formula: C17 H31 N O7
• SMILES: O=C([O-])[C@]12O[C@@H]3[C@@H](OC(OC3)(C)C)[C@@H]2OC(O1)(C)C.[NH3+][C@H](C)C(C)C
• 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: 6.3376 ± 0.0005 Å
• b: 15.4586 ± 0.0012 Å
• c: 20.0153 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1960.9 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No