Information card for entry 4115096

Structure parameters

• Formula: C25 H31 Br2 N O8 S
• Calculated formula: C25 H31 Br2 N O8 S
• SMILES: BrC1=C[C@H](O[C@@H]2[C@@H](O)C=C(Br)[C@H]3OC(O[C@@H]23)(C)C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(O[C@H]12)(C)C
• Title of publication: Synthesis, Structure, and Biological Evaluation of Novel N- and O-Linked Diinositols
• Authors of publication: Bernhard J. Paul; Jerremey Willis; Theodore A. Martinot; Ion Ghiviriga; Khalil A. Abboud; Tomas Hudlicky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10416 - 10426
• a: 10.7288 ± 0.0006 Å
• b: 11.5841 ± 0.0006 Å
• c: 23.331 ± 0.002 Å
• α: 90°
• β: 95.678 ± 0.002°
• γ: 90°
• Cell volume: 2885.4 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No