Information card for entry 4113874

Structure parameters

• Formula: C19 H30 O S
• Calculated formula: C19 H30 O S
• SMILES: S1([C@H]2C(=C([C@@H]1[C@H]1[C@@H]2[C@H]2C[C@@H]1CC2)C(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: 9.037 ± 0.0005 Å
• b: 15.581 ± 0.0009 Å
• c: 13.245 ± 0.001 Å
• α: 90°
• β: 106.16 ± 0.18°
• γ: 90°
• Cell volume: 1791.3 ± 1.6 ų
• Cell temperature: 298 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: 0.1017
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No