Information card for entry 7150836

Structure parameters

• Formula: C12 H16 O3 S
• Calculated formula: C12 H16 O3 S
• SMILES: S(=O)(C(C)(C)C)c1c(cccc1C=O)OC
• Title of publication: Sequential ortho-lithiations; the sulfoxide group as a relay to enable meta-substitution
• Authors of publication: Flemming, Jonathan P.; Berry, Malcolm B.; Brown, John M.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1215 - 1221
• a: 8.8092 ± 0.0005 Å
• b: 11.8522 ± 0.0007 Å
• c: 11.5256 ± 0.0007 Å
• α: 90°
• β: 91.543 ± 0.002°
• γ: 90°
• Cell volume: 1202.93 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No