Information card for entry 2008838

Structure parameters

• Chemical name: d,l-2,4-bis(2',6'dimethylphenylthio)-3-pentanone
• Formula: C21 H26 O S2
• Calculated formula: C21 H26 O S2
• SMILES: S([C@@H](C(=O)[C@H](Sc1c(cccc1C)C)C)C)c1c(cccc1C)C.S([C@H](C(=O)[C@@H](Sc1c(cccc1C)C)C)C)c1c(cccc1C)C
• Title of publication: <i>dl</i>-2,4-Bis(phenylthio)pentan-3-one and <i>dl</i>-2,4-bis(2,6-dimethylphenylthio)pentan-3-one at 173K
• Authors of publication: Crundwell, Guy; Kessler, Jacqueline; Kaller, Matt; McCoy, Mike; Bayne, Christopher; Hardinger, Steven A.; Kantardjieff, Katherine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: IUC9900088
• a: 8.351 ± 0.0013 Å
• b: 14.027 ± 0.002 Å
• c: 16.201 ± 0.003 Å
• α: 90°
• β: 90 ± 0.003°
• γ: 90°
• Cell volume: 1897.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes