Information card for entry 2216975

Structure parameters

• Chemical name: (S)-3-Dimethylamino-2-{(4S,5R)-5-[(R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2- dimethyl-1,3-dioxolan-4-yl}-2-hydroxypropanoic acid
• Formula: C15 H27 N O7
• Calculated formula: C15 H27 N O7
• SMILES: C(=O)([C@]([C@@H]1[C@@H]([C@H]2COC(O2)(C)C)OC(O1)(C)C)(O)C[NH+](C)C)[O-]
• Title of publication: (<i>S</i>)-3-Dimethylamino-2-{(4<i>S</i>,5<i>R</i>)-5-[(<i>R</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl}-2-hydroxypropanoic acid
• Authors of publication: Jenkinson, Sarah F.; Hotchkiss, David J.; Cowley, Andrew R.; Fleet, George W. J.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o294 - o295
• a: 5.7881 ± 0.0002 Å
• b: 16.7077 ± 0.0004 Å
• c: 17.8572 ± 0.0005 Å
• α: 90°
• β: 99.1141 ± 0.0008°
• γ: 90°
• Cell volume: 1705.09 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0403
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes