Information card for entry 2235684

Structure parameters

• Chemical name: (Adamantan-1-yl)(phenylsulfanyl)methanone
• Formula: C17 H20 O S
• Calculated formula: C17 H20 O S
• SMILES: S(C(=O)C12CC3CC(CC(C1)C3)C2)c1ccccc1
• Title of publication: (Adamantan-1-yl)(phenylsulfanyl)methanone
• Authors of publication: El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Al-Swaidan, Ibrahim A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2104
• a: 6.3545 ± 0.0001 Å
• b: 39.4559 ± 0.0005 Å
• c: 11.3878 ± 0.0001 Å
• α: 90°
• β: 99.879 ± 0.001°
• γ: 90°
• Cell volume: 2812.84 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes