Information card for entry 4029982

Structure parameters

• Formula: C6 H14 Cl N O4
• Calculated formula: C6 H14 Cl N O4
• SMILES: [Cl-].OC[C@H]1OC[C@H](O)[C@H]([C@@H]1[NH3+])O
• Title of publication: Stereospecific Cyclization Strategies for α,ε-Dihydroxy-β-amino Esters: Asymmetric Syntheses of Imino and Amino Sugars.
• Authors of publication: Davies, Stephen G.; Foster, Emma M.; Lee, James A.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9686 - 9698
• a: 6.5462 ± 0.0002 Å
• b: 8.6135 ± 0.0003 Å
• c: 15.1907 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 856.54 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0236
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for all reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No