Information card for entry 1505312

Structure parameters

• Chemical name: 4-hydroxy-4-[(1-phenylthio)cyclobutyl]-2-butanone
• Formula: C14 H18 O2 S
• Calculated formula: C14 H18 O2 S
• SMILES: S(c1ccccc1)C1([C@@H](CC(=O)C)O)CCC1
• Title of publication: l-Proline-catalyzed direct intermolecular asymmetric aldol reactions of 1-phenylthiocycloalkyl carboxaldehydes with ketones. Easy access to spiro- and fused-cyclobutyl tetrahydrofurans and cyclopentanones.
• Authors of publication: Bernard, Angela M.; Frongia, Angelo; Guillot, Regis; Piras, Pier P.; Secci, Francesco; Spiga, Marco
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 541 - 544
• a: 6.5872 ± 0.0002 Å
• b: 9.5697 ± 0.0002 Å
• c: 20.8343 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1313.34 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0339
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No