Information card for entry 4033722

Structure parameters

• Formula: C15 H31 N O10 S
• Calculated formula: C15 H31 N O10 S
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@@H](CS(=O)(=O)[O-])O1)O)O)O)OC[C@@H](CO)O.C1(CCCCC1)[NH3+]
• Title of publication: Comprehensive Synthesis of Substrates, Intermediates, and Products of the Sulfoglycolytic Embden-Meyerhoff-Parnas Pathway.
• Authors of publication: Abayakoon, Palika; Epa, Ruwan; Petricevic, Marija; Bengt, Christopher; Mui, Janice W.-Y.; van der Peet, Phillip L.; Zhang, Yunyang; Lingford, James P.; White, Jonathan M.; Goddard-Borger, Ethan D; Williams, Spencer J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2901 - 2910
• a: 6.964 ± 0.0014 Å
• b: 9.156 ± 0.0018 Å
• c: 31.185 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1988.4 ± 0.7 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.02 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: 0.0531
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.710878 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No