Information card for entry 1505533

Structure parameters

• Formula: C16 H32 O5 S
• Calculated formula: C16 H32 O5 S
• SMILES: S(=O)(C[C@H](O)[C@@H]([C@@H](O)CC1(OCCO1)CCC)C)C(C)(C)C
• Title of publication: Polysubstituted oxygen heterocycles by a Reformatsky-type reaction/reductive cyclization approach from enantiopure beta-ketosulfoxides.
• Authors of publication: Colobert, Françoise; Choppin, Sabine; Ferreiro-Mederos, Leticia; Obringer, Michel; Arratta, Sandra Luengo; Urbano, Antonio; Carreño, M Carmen
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 4451 - 4454
• a: 5.826 ± 0.0001 Å
• b: 10.946 ± 0.0003 Å
• c: 28.979 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1848.03 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No