Information card for entry 7101708

Structure parameters

• Formula: C22 H30 O3 S
• Calculated formula: C22 H30 O3 S
• SMILES: S(=O)(c1c(Oc2c(cccc2)C(C)(C)C)c(ccc1)COC)C(C)(C)C
• Title of publication: Achieving conformational control over C-C, C-N and C-O bonds in biaryls, N,N'-diarylureas and diaryl ethers: advantages of a relay axis.
• Authors of publication: Betson, Mark S; Bracegirdle, Ann; Clayden, Jonathan; Helliwell, Madeleine; Lund, Andrew; Pickworth, Mark; Snape, Timothy J; Worrall, Christopher P
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 7
• Pages of publication: 754 - 756
• a: 8.3358 ± 0.0011 Å
• b: 12.262 ± 0.0017 Å
• c: 20.222 ± 0.003 Å
• α: 90°
• β: 98.368 ± 0.002°
• γ: 90°
• Cell volume: 2044.9 ± 0.5 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: 0.056
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No