Information card for entry 4021472

Structure parameters

• Formula: C10 H18 N2 O5 S
• Calculated formula: C10 H18 N2 O5 S
• SMILES: S([C@](C)(C(=O)N(OC)C)CNC(=O)OC)C(=O)C
• Title of publication: S~N~2 Reaction of Sulfur Nucleophiles with Hindered Sulfamidates: Enantioselective Synthesis of α-Methylisocysteine
• Authors of publication: Alberto Avenoza; Jesús H. Busto; Gonzalo Jiménez-Osés; Jesús M. Peregrina
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1692 - 1695
• a: 9.408 ± 0.0002 Å
• b: 10.125 ± 0.0002 Å
• c: 14.0952 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1342.65 ± 0.05 ų
• Cell temperature: 173 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: 0.0415
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No