Information card for entry 1501978

Structure parameters

• Formula: C12 H15 Cl O3 S
• Calculated formula: C12 H15 Cl O3 S
• SMILES: Cl[C@H](S(=O)c1ccc(cc1)C)CC1OCCO1
• 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: 6.8959 ± 0.0012 Å
• b: 9.5822 ± 0.0016 Å
• c: 10.2161 ± 0.0017 Å
• α: 90°
• β: 107.309 ± 0.002°
• γ: 90°
• Cell volume: 644.49 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No