Information card for entry 4035560

Structure parameters

• Common name: DF2 - 17ALE001
• Formula: C13 H18 Cl N O4
• Calculated formula: C13 H18 Cl N O4
• SMILES: [Cl-].O1C(=O)C[C@@H]([C@H]1[C@@H](CO)O)[NH2+]Cc1ccccc1
• Title of publication: Total Stereoselective Michael Addition of N- and S- Nucleophiles to a d-Erythrosyl 1,5-Lactone Derivative. Experimental and Theoretical Studies Devoted to the Synthesis of 2,6-Dideoxy-4-functionalized-d- ribono-hexono-1,4-lactone.
• Authors of publication: Rocha, Juliana F.; Freitas, David S.; Noro, Jennifer; Silva Teixeira, Carla S.; Sousa, Cristina E. A.; Alves, Maria J.; Cerqueira, Nuno M. F. S. A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8011 - 8019
• a: 5.4859 ± 0.0002 Å
• b: 7.6978 ± 0.0002 Å
• c: 16.1908 ± 0.0005 Å
• α: 78.393 ± 0.002°
• β: 80.255 ± 0.002°
• γ: 87.923 ± 0.002°
• Cell volume: 660.08 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No