Information card for entry 1506539

Structure parameters

• Common name: compound 15
• Chemical name: (3R,4S)-3-{(R)-Hydroxy-[(6S,10R)-10-hydroxymethyl- 1,4-dioxa-8-thiaspiro[4.5]dec-6-yl]methyl}- tetrahydro-2H-thiopyran-4-ol
• Formula: C14 H26 O6 S2
• Calculated formula: C14 H26 O6 S2
• SMILES: S1C[C@H]([C@@H](O)CC1)[C@@H](O)[C@@H]1CSC[C@@H](C21OCCO2)CO.O
• 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: 20.556 ± 0.0008 Å
• b: 5.32 ± 0.0003 Å
• c: 15.025 ± 0.0007 Å
• α: 90°
• β: 95.915 ± 0.002°
• γ: 90°
• Cell volume: 1634.35 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No