Information card for entry 1506538

Structure parameters

• Common name: compound 14
• Chemical name: (3S)-Tetahydro-3-[(1R,2R,4R,5S)-2-hydroxyl-spiro[3-oxa-7-thiabicyclo[3.3.1]nonane-9,2'-[1,3]dioxolane]-4-yl]-4H-thiopyran-4-one
• Formula: C14 H20 O5 S2
• Calculated formula: C14 H20 O5 S2
• SMILES: S1C[C@@H](C(=O)CC1)[C@@H]1O[C@@H](O)[C@@H]2CSC[C@H]1C12OCCO1.S1C[C@H](C(=O)CC1)[C@H]1O[C@H](O)[C@H]2CSC[C@@H]1C12OCCO1
• Title of publication: Enantioselective direct intermolecular aldol reactions with enantiotopic group selectivity and dynamic kinetic resolution.
• Authors of publication: Ward, Dale E.; Jheengut, Vishal; Akinnusi, Olukayode T.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1181 - 1184
• a: 8.304 ± 0.0002 Å
• b: 8.875 ± 0.0003 Å
• c: 20.562 ± 0.0007 Å
• α: 90°
• β: 91.997 ± 0.0011°
• γ: 90°
• Cell volume: 1514.46 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No