Information card for entry 2003760

Structure parameters

• Chemical name: (+)-(2S,5R)-2-[(1'S)-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: 12.457 ± 0.001 Å
• b: 12.457 ± 0.001 Å
• c: 10.505 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1411.7 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0292
• Goodness-of-fit parameter for significantly intense reflections: 1.768
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No