Information card for entry 4026507

Structure parameters

• Formula: C10 H10 N2 O6 S
• Calculated formula: C10 H10 N2 O6 S
• SMILES: S(=O)(=O)(N[C@@H]1C(=O)OCC1)c1c(N(=O)=O)cccc1
• Title of publication: A Microwave-Assisted Synthesis of (S)-N-Protected Homoserine γ-Lactones from l-Aspartic Acid
• Authors of publication: Suneel P. Singh; Alex Michaelides; A. Rod Merrill; Adrian L. Schwan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6825 - 6831
• a: 7.6599 ± 0.0015 Å
• b: 9.3279 ± 0.0019 Å
• c: 16.515 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1180 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0422
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No