Information card for entry 2003761

Structure parameters

• Chemical name: (-)-(1S,2S,5R)-1-(N,N-Dimethylsulfamoylmethyl)-2-isopropyl-5-methylcyclohexan- 1-ol
• Formula: C13 H27 N O3 S
• Calculated formula: C13 H27 N O3 S
• SMILES: S(=O)(=O)(N(C)C)C[C@@]1(O)[C@@H](CC[C@H](C1)C)C(C)C
• Title of publication: Absolute Configuration of a Substituted Cyclohexanol
• Authors of publication: Linden, A.; Stanchev, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1694 - 1696
• a: 10.609 ± 0.003 Å
• b: 10.879 ± 0.003 Å
• c: 13.419 ± 0.001 Å
• α: 90°
• β: 100.14 ± 0.01°
• γ: 90°
• Cell volume: 1524.6 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0309
• Goodness-of-fit parameter for significantly intense reflections: 1.705
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes