Information card for entry 7157536

Structure parameters

• Formula: C43 H45 N3 O14
• Calculated formula: C43 H45 N3 O14
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@@H](C(=O)OC)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)O1)O)OCc1ccccc1)N=N#N)OCc1ccccc1)OC(=O)c1ccccc1)Oc1ccc(cc1)OC
• Title of publication: Comparison of disaccharide donors for heparan sulfate synthesis: uronic acids vs. their pyranose equivalents.
• Authors of publication: Sheppard, Daniel J.; Cameron, Scott A.; Tyler, Peter C.; Schwörer, Ralf
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 25
• Pages of publication: 4728 - 4733
• a: 8.0833 ± 0.0002 Å
• b: 18.7876 ± 0.0007 Å
• c: 26.8116 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4071.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0721
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No