Information card for entry 2225599

Structure parameters

• Chemical name: 1'-Ethylsulfanyl-1,1'-bicyclohexyl-2-one
• Formula: C14 H24 O S
• Calculated formula: C14 H24 O S
• SMILES: CCSC1(CCCCC1)C1CCCCC1=O
• Title of publication: 1'-Ethylsulfanyl-1,1'-bicyclohexyl-2-one
• Authors of publication: Sharma, Lalit Kumar; Parkin, Sean; Elliott, Gregory I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o932
• a: 10.3662 ± 0.0002 Å
• b: 11.209 ± 0.0002 Å
• c: 11.5026 ± 0.0002 Å
• α: 92.5786 ± 0.0008°
• β: 101.751 ± 0.0008°
• γ: 90.2145 ± 0.0008°
• Cell volume: 1307.09 ± 0.04 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes