Information card for entry 4113872

Structure parameters

• Formula: C16 H22 O4 S
• Calculated formula: C16 H22 O4 S
• SMILES: S1([C@@H]2[C@H]3C(=O)OC(=O)[C@H]3[C@H]1C(=C2C(C)(C)C)C(C)(C)C)=O
• Title of publication: π-Face-Selective Diels-Alder Reactions of 3,4-Di-tert-butylthiophene 1-Oxide and 1-Imide and Formation of 1,2-Thiazetidines
• Authors of publication: Takashi Otani; Jun Takayama; Yoshiaki Sugihara; Akihiko Ishii; Juzo Nakayama
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 8255 - 8263
• a: 21.4715 ± 0.0012 Å
• b: 21.4715 ± 0.0012 Å
• c: 15.368 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7085 ± 0.8 ų
• Cell temperature: 153 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.2258
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2441
• Weighted residual factors for all reflections included in the refinement: 0.2741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No