Information card for entry 1505396

Structure parameters

• Formula: C19 H20 O3 S
• Calculated formula: C19 H20 O3 S
• SMILES: S1[C@H](c2cc3ccccc3cc2)[C@H]([C@@H](C1)CC(=O)OCC)C=O
• Title of publication: Enantioselective organocatalytic double Michael addition reactions.
• Authors of publication: Li, Hao; Zu, Liansuo; Xie, Hexin; Wang, Jian; Jiang, Wei; Wang, Wei
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 1833 - 1835
• a: 9.5518 ± 0.0003 Å
• b: 5.4857 ± 0.0002 Å
• c: 16.4179 ± 0.0005 Å
• α: 90°
• β: 97.103 ± 0.002°
• γ: 90°
• Cell volume: 853.67 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0463
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No