Information card for entry 4113875

Structure parameters

• Formula: C23 H29 N O5 S2
• Calculated formula: C23 H20 N O5 S2
• 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: 7.2296 ± 0.0014 Å
• b: 21.916 ± 0.004 Å
• c: 15.376 ± 0.004 Å
• α: 90°
• β: 105.03 ± 0.06°
• γ: 90°
• Cell volume: 2352.9 ± 1.1 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• 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: 0.0979
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No