Information card for entry 2221126

Structure parameters

• Chemical name: <i>rac</i>-(2<i>R*</i>,3<i>S</i>*,5<i>S*</i>,6<i>R*</i>,7<i>S*</i>, 8<i>S</i>*)-7,8-Dichlorobicyclo[2.2.2]octane-2,3,5,6-tetrayl tetraacetate
• Formula: C16 H20 Cl2 O8
• Calculated formula: C16 H20 Cl2 O8
• SMILES: O([C@@H]1[C@H](OC(=O)C)C2[C@@H]([C@H](C1[C@H](OC(=O)C)[C@@H]2OC(=O)C)Cl)Cl)C(=O)C.O([C@H]1[C@@H](OC(=O)C)C2[C@H]([C@@H](C1[C@@H](OC(=O)C)[C@H]2OC(=O)C)Cl)Cl)C(=O)C
• Title of publication: <i>rac</i>-(2<i>R*</i>,3<i>S</i>*,5<i>S*</i>,6<i>R*</i>,7<i>S*</i>,8<i>S</i>*)-7,8-Dichlorobicyclo[2.2.2]octane-2,3,5,6-tetrayl tetraacetate
• Authors of publication: Şahin, Ertan; Baran, Arif; Balcı, Metin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o526 - o527
• a: 10.1061 ± 0.0003 Å
• b: 13.3383 ± 0.0004 Å
• c: 14.2229 ± 0.0003 Å
• α: 90°
• β: 90.189 ± 0.002°
• γ: 90°
• Cell volume: 1917.21 ± 0.09 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.322
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes