Information card for entry 4024151

Structure parameters

• Formula: C9 H10 F3 N O5 S2
• Calculated formula: C9 H10 F3 N O5 S2
• SMILES: S(C)C(=O)Oc1c([NH3+])cccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Versatile Synthesis and Mechanism of Activation of S-Benzoxazolyl Glycosides
• Authors of publication: Medha N. Kamat; Nigam P. Rath; Alexei V. Demchenko
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6938 - 6946
• a: 25.5198 ± 0.0008 Å
• b: 5.0809 ± 0.0002 Å
• c: 20.1359 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2610.89 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No