Information card for entry 7150279

Structure parameters

• Formula: C20 H24 O S
• Calculated formula: C20 H24 O S
• SMILES: S(=O)(c1c2CCc3ccc(CCc(c1)cc2)cc3)C(C)(C)C
• Title of publication: The synthesis and directed ortho-lithiation of 4-tert-butylsulfinyl[2.2]paracyclophane.
• Authors of publication: Hitchcock, Peter B.; Rowlands, Gareth J.; Seacome, Richard J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 21
• Pages of publication: 3873 - 3876
• a: 9.9622 ± 0.0003 Å
• b: 11.5421 ± 0.0003 Å
• c: 14.9696 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1721.28 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No