Information card for entry 2232425

Structure parameters

• Chemical name: 1,5-Anhydro-3,6-di-<i>O</i>-benzyl-2-deoxy-1,2-<i>C</i>-dichloromethylene- D-<i>glycero</i>-D-<i>gulo</i>-hexitol
• Formula: C21 H22 Cl2 O4
• Calculated formula: C21 H22 Cl2 O4
• SMILES: c1ccccc1COC[C@@H]1[C@H]([C@@H]([C@@H]2[C@@H](C2(Cl)Cl)O1)OCc1ccccc1)O
• Title of publication: 1,5-Anhydro-3,6-di-<i>O</i>-benzyl-2-deoxy-1,2-<i>C</i>-dichloromethylene-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-hexitol
• Authors of publication: Kinfe, Henok H.; Aderibigbe, Blessing A.; Muller, Alfred
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2888
• a: 5.2985 ± 0.0001 Å
• b: 18.8511 ± 0.0003 Å
• c: 19.5973 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1957.43 ± 0.06 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: 0.0241
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes