Information card for entry 2231226

Structure parameters

• Chemical name: 1,5-Anhydro-2-deoxy-1,2-<i>C</i>-dichloromethylene-3,4,6-tri-<i>O</i>-\ (4-methoxybenzyl)-D-<i>glycero</i>-D-<i>gulo</i>-hexitol
• Formula: C31 H34 Cl2 O7
• Calculated formula: C31 H34 Cl2 O7
• SMILES: [C@H]1([C@H]([C@@H]([C@@H]2[C@@H](C2(Cl)Cl)O1)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)COCc1ccc(cc1)OC
• Title of publication: 1,5-Anhydro-2-deoxy-1,2-<i>C</i>-dichloromethylene-3,4,6-tri-<i>O</i>-(4-methoxybenzyl)-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-hexitol
• Authors of publication: Kinfe, Henok H.; Moshapo, Paseka T.; Muller, Alfred
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2012 - o2013
• a: 5.348 ± 0.0004 Å
• b: 18.111 ± 0.0014 Å
• c: 14.823 ± 0.0011 Å
• α: 90°
• β: 91.162 ± 0.002°
• γ: 90°
• Cell volume: 1435.43 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes