Information card for entry 4104915

Structure parameters

• Formula: C14 H16 N2 O8 S
• Calculated formula: C14 H16 N2 O8 S
• SMILES: C1(=O)N([C@H](C[C@@H]([C@@H](CO)O)O1)C=C)S(=O)(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Allylic C-H Amination for the Preparation of syn-1,3-Amino Alcohol Motifs
• Authors of publication: Grant T. Rice; M. Christina White
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11707 - 11711
• a: 11.1197 ± 0.0003 Å
• b: 5.5098 ± 0.0002 Å
• c: 13.7464 ± 0.0004 Å
• α: 90°
• β: 103.168 ± 0.002°
• γ: 90°
• Cell volume: 820.06 ± 0.04 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No