Information card for entry 7150280

Structure parameters

• Formula: C27 H30 O2 S
• Calculated formula: C27 H30 O2 S
• SMILES: S(=O)(c1c2CCc3ccc(CCc(c1C(O)c1ccccc1)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: 10.8751 ± 0.0003 Å
• b: 13.6785 ± 0.0004 Å
• c: 16.9532 ± 0.0004 Å
• α: 74.165 ± 0.002°
• β: 75.054 ± 0.002°
• γ: 69.839 ± 0.001°
• Cell volume: 2239.71 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0698
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No