Information card for entry 2214244

Structure parameters

• Chemical name: (+)-(1R,2S,3S,4S)-2-Chloro-3-(phenylselanyl)cyclohexane-1,4-diol
• Formula: C12 H15 Cl O2 Se
• Calculated formula: C12 H15 Cl O2 Se
• SMILES: [Se]([C@@H]1[C@@H](Cl)[C@H](O)CC[C@@H]1O)c1ccccc1.[Se]([C@H]1[C@H](Cl)[C@@H](O)CC[C@H]1O)c1ccccc1
• Title of publication: (+)-(1<i>R</i>,2<i>S</i>,3<i>S</i>,4<i>S</i>)-2-Chloro-3-(phenylselanyl)cyclohexane-1,4-diol
• Authors of publication: Robinson, Tony V.; Taylor, Dennis K.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3350 - o3350
• a: 13.5529 ± 0.001 Å
• b: 7.0627 ± 0.0005 Å
• c: 12.9203 ± 0.0009 Å
• α: 90°
• β: 95.443 ± 0.001°
• γ: 90°
• Cell volume: 1231.16 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes