Information card for entry 7153691

Structure parameters

• Formula: C15 H26 O3 S
• Calculated formula: C15 H26 O3 S
• SMILES: S1([C@@H](C2(O)CCCCC2)C[C@@H]1C1(O)CCCCC1)=O
• Title of publication: Straightforward access to 4-membered sulfurated heterocycles: introducing a strategy for the single and double functionalization of thietane 1-oxide.
• Authors of publication: Carroccia, Laura; Degennaro, Leonardo; Romanazzi, Giuseppe; Cuocci, Corrado; Pisano, Luisa; Luisi, Renzo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 2180 - 2184
• a: 5.29 Å
• b: 6.432 Å
• c: 12.429 Å
• α: 86.64°
• β: 88.36°
• γ: 65.8°
• Cell volume: 385.068 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No