Information card for entry 4112067

Structure parameters

• Formula: C13 H20 O S
• Calculated formula: C13 H20 O S
• SMILES: CC(C)(C)S[C@H](c1ccccc1)CCO
• Title of publication: Asymmetric Multicomponent Domino Reactions and Highly Enantioselective Conjugated Addition of Thiols to α,β-Unsaturated Aldehydes
• Authors of publication: Mauro Marigo; Tobias Schulte; Johan Franzén; Karl Anker Jørgensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 15710 - 15711
• a: 5.4034 ± 0.0001 Å
• b: 8.6305 ± 0.0003 Å
• c: 26.9086 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1254.86 ± 0.06 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No