Information card for entry 4303987

Structure parameters

• Common name: S-(-)-1-bromopropan-2-beta-D-galactose tetraacetate
• Chemical name: S-(-)-1-bromopropan-2-beta-D-galactose tetraacetate
• Formula: C17 H26.32 Br O10.66
• Calculated formula: C17 H25 Br O10.659
• Title of publication: Mechanistic Investigation of β-Galactosidase-Activated MR Contrast Agents
• Authors of publication: Lauren M. Urbanczyk-Pearson; Frank J. Femia; Jeffrey Smith; Giacomo Parigi; Joseph A. Duimstra; Amanda L. Eckermann; Claudio Luchinat; Thomas J. Meade
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 56 - 68
• a: 8.9183 ± 0.0007 Å
• b: 10.5142 ± 0.0008 Å
• c: 22.1978 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2081.5 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No