Information card for entry 4025444

Structure parameters

• Common name: 2,3,4,6-tetra-<i>O</i>-acteyl-<i>β</i>-D-glucopyranosyl_isocyanate
• Chemical name: 2,3,4,6-tetra-<i>O</i>-acteyl-<i>β</i>-D-glucopyranosyl isocyanate
• Formula: C15 H19 N O10
• Calculated formula: C15 H19 N O10
• SMILES: O([C@@H]1[C@H](O[C@@H](N=C=O)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)C(=O)C
• Title of publication: Ex Post Glycoconjugation of Phthalocyanines
• Authors of publication: Herwig Josef Berthold; Stephan Franke; Joachim Thiem; Theo Schotten; Hoffmann, Frank
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3859 - 3862
• a: 7.3136 ± 0.001 Å
• b: 14.757 ± 0.002 Å
• c: 15.839 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1709.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0809
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No