Information card for entry 7248312

Structure parameters

• Formula: C9 H15 N O6
• Calculated formula: C9 H15 N O6
• SMILES: N#CCCO[C@@]1(OC[C@@H](O)[C@@H](O)[C@@H]1O)CO
• Title of publication: The synthesis of fructose-based surfactants.
• Authors of publication: Lin, Hung-Chien; Kidonakis, Marios; Kaniraj, J. P.; Kholomieiev, Ihor; Fridrich, Balint; Stuart, Marc C. A.; Minnaard, Adriaan J.
• Journal of publication: Green chemistry : an international journal and green chemistry resource : GC
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 4715 - 4722
• a: 5.337 ± 0.0002 Å
• b: 26.3849 ± 0.0012 Å
• c: 8.013 ± 0.0003 Å
• α: 90°
• β: 108.97 ± 0.002°
• γ: 90°
• Cell volume: 1067.08 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No