Information card for entry 1503742

Structure parameters

• Formula: C17 H22 O3 S
• Calculated formula: C17 H22 O3 S
• SMILES: S(=O)(=O)(C1[C@H]([C@@H](O)[C@@H](C=CC=1)C)C(C)C)c1ccccc1
• Title of publication: Designer discodermolide segments via ozonolysis of vinyl phosphonates.
• Authors of publication: Mollat du Jourdin, Xavier; Noshi, Mohammad; Fuchs, P. L.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 543 - 546
• a: 8.5959 ± 0.0005 Å
• b: 11.3682 ± 0.0004 Å
• c: 8.9482 ± 0.0005 Å
• α: 90°
• β: 117.021 ± 0.003°
• γ: 90°
• Cell volume: 778.97 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No