Information card for entry 1503012

Structure parameters

• Formula: C17 H16 O3 S
• Calculated formula: C17 H16 O3 S
• SMILES: O=C1[C@@](C[C@@H](O1)CC)(c1sccc1)C(=O)c1ccccc1
• Title of publication: Isothiourea-mediated stereoselective C-acylation of silyl ketene acetals.
• Authors of publication: Woods, Philip A.; Morrill, Louis C.; Lebl, Tomas; Slawin, Alexandra M. Z.; Bragg, Ryan A.; Smith, Andrew D.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 2660 - 2663
• a: 6.454 ± 0.005 Å
• b: 14.297 ± 0.012 Å
• c: 16.313 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1505 ± 2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.1621
• Residual factor for significantly intense reflections: 0.1384
• Weighted residual factors for significantly intense reflections: 0.2697
• Weighted residual factors for all reflections included in the refinement: 0.2918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No