Information card for entry 2003759

Structure parameters

• Chemical name: (-)-(2S,5R)-2-[(1'R)-1'-(N,N-dimethylsulfamoyl)-2'-methyl-1'-phenylprop- 2'-yl]-5-methylcyclohexan-1-one
• Formula: C19 H29 N O3 S
• Calculated formula: C19 H29 N O3 S
• SMILES: S(=O)(=O)(N(C)C)[C@H](C([C@H]1C(=O)C[C@@H](CC1)C)(C)C)c1ccccc1
• Title of publication: Absolute Configurations of Two Enantiomers of a Substituted Cyclohexanone
• 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: 1697 - 1699
• a: 8.684 ± 0.003 Å
• b: 12.239 ± 0.004 Å
• c: 8.974 ± 0.002 Å
• α: 90°
• β: 93.91 ± 0.02°
• γ: 90°
• Cell volume: 951.6 ± 0.5 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: 0.0481
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0353
• Goodness-of-fit parameter for significantly intense reflections: 1.754
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No