Information card for entry 7152096

Structure parameters

• Formula: C16 H20 O9
• Calculated formula: C16 H20 O9
• SMILES: O([C@H]1[C@@H](O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C)C#C)C(=O)C
• Title of publication: Synthesis of 1,2,3-triazole linked galactopyranosides and evaluation of cholera toxin inhibition.
• Authors of publication: Leaver, David J.; Dawson, Raymond M.; White, Jonathan M.; Polyzos, Anastasios; Hughes, Andrew B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 8465 - 8474
• a: 18.1428 ± 0.0008 Å
• b: 8.3337 ± 0.0005 Å
• c: 11.7816 ± 0.0009 Å
• α: 90°
• β: 94.391 ± 0.006°
• γ: 90°
• Cell volume: 1776.11 ± 0.19 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No