Information card for entry 4101351

Structure parameters

• Formula: C17 H14 O2 S
• Calculated formula: C17 H14 O2 S
• SMILES: S1c2ccccc2C=C([C@H]1c1ccccc1OC)C=O
• Title of publication: Enantioselective organocatalytic tandem Michael-Aldol reactions: one-pot synthesis of chiral thiochromenes.
• Authors of publication: Wang, Wei; Li, Hao; Wang, Jian; Zu, Liansuo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 32
• Pages of publication: 10354 - 10355
• a: 5.936 ± 0.0002 Å
• b: 10.2325 ± 0.0004 Å
• c: 22.8396 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1387.28 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No