Information card for entry 4113871

Structure parameters

• Formula: C19 H27 N O2 S2
• Calculated formula: C19 H27 N O2 S2
• SMILES: S1(=NS(=O)(=O)c2ccc(cc2)C)C=C(C(=C1)C(C)(C)C)C(C)(C)C
• 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: 9.689 ± 0.0008 Å
• b: 14.115 ± 0.0013 Å
• c: 15.61 ± 0.002 Å
• α: 105.82 ± 0.004°
• β: 100.184 ± 0.003°
• γ: 98.048 ± 0.003°
• Cell volume: 1981.3 ± 0.4 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2027
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No