Information card for entry 1505314

Structure parameters

• Chemical name: 3-methyl-1-(phenylsulfonyl)-2-oxabicyclo[3.2.0]heptane
• Formula: C13 H16 O3 S
• Calculated formula: C13 H16 O3 S
• SMILES: S(=O)(=O)(c1ccccc1)[C@@]12O[C@@H](C[C@@H]1CC2)C.S(=O)(=O)(c1ccccc1)[C@]12O[C@H](C[C@H]1CC2)C
• 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: 7.7681 ± 0.001 Å
• b: 7.3319 ± 0.0009 Å
• c: 21.899 ± 0.003 Å
• α: 90°
• β: 93.692 ± 0.003°
• γ: 90°
• Cell volume: 1244.7 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No