Information card for entry 1506327

Structure parameters

• Common name: [2(picolylamine-N-acetate)ethyl]-alpha-D-glucofuranosyl rhenium-tricarbonyl
• Formula: C22 H27 N2 O11 Re
• Calculated formula: C22 H27 N2 O11 Re
• SMILES: [Re]12([n]3ccccc3C[N]1(CC(=O)O2)CCO[C@H]1[C@H](O[C@@H]2OC(O[C@H]12)(C)C)[C@H](O)CO)(C#[O])(C#[O])C#[O]
• Title of publication: Functionalization of Glucose at Position C-3 for Transition Metal Coordination: Organo-Rhenium Complexes with Carbohydrate Skeletons
• Authors of publication: Dumas, Cécile; Petrig, Jeannine; Frei, Luzia; Spingler, Bernhard; Schibli, Roger
• Journal of publication: Bioconjugate Chemistry
• Year of publication: 2005
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 421
• a: 7.2693 ± 0.0003 Å
• b: 9.9472 ± 0.0004 Å
• c: 34.2689 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2477.96 ± 0.18 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 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: 0.0344
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No