Information card for entry 1501977

Structure parameters

• Formula: C12 H16 O3 S
• Calculated formula: C12 H16 O3 S
• SMILES: S(=O)(CCC1OCCO1)c1ccc(cc1)C
• Title of publication: Iterative stereospecific reagent-controlled homologation using a functionalized α-chloroalkyllithium: synthesis of cyclic targets related to epibatidine.
• Authors of publication: Emerson, Christopher R.; Zakharov, Lev N.; Blakemore, Paul R.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1318 - 1321
• a: 7.894 ± 0.0009 Å
• b: 5.7394 ± 0.0006 Å
• c: 13.2234 ± 0.0014 Å
• α: 90°
• β: 99.583 ± 0.002°
• γ: 90°
• Cell volume: 590.75 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No