Information card for entry 7151730

Structure parameters

• Common name: 1,2-syn-2,3-anti-iodoalcohol
• Chemical name: (1S,2S,3S)-1-(2',2',2'-trichloromethylcarbonylamino)-2-hydroxy-3-iodocyclohexane
• Formula: C8 H11 Cl3 I N O2
• Calculated formula: C8 H11 Cl3 I N O2
• SMILES: I[C@H]1CCC[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H]1O
• Title of publication: Stereoselective synthesis of polyhydroxylated aminocyclohexanes.
• Authors of publication: Ahmad, Sajjad; Thomas, Lynne H.; Sutherland, Andrew
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2801 - 2808
• a: 8.0678 ± 0.0001 Å
• b: 16.6957 ± 0.0002 Å
• c: 9.6537 ± 0.0001 Å
• α: 90°
• β: 99.437 ± 0.001°
• γ: 90°
• Cell volume: 1282.73 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No