Information card for entry 4129324

Structure parameters

• Formula: C15 H23 N O5 S
• Calculated formula: C15 H23 N O5 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1[C@H]([C@@H](C)OC1(C)C)[C@@H](CO)O
• Title of publication: Total synthesis of legionaminic acid as basis for serological studies.
• Authors of publication: Matthies, Stefan; Stallforth, Pierre; Seeberger, Peter H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 8
• Pages of publication: 2848 - 2851
• a: 8.964 ± 0.001 Å
• b: 9.347 ± 0.001 Å
• c: 19.713 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1651.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1071
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No