Information card for entry 4113877

Structure parameters

• Formula: C22 H28 N4 O3 S
• Calculated formula: C22 H28 N4 O3 S
• SMILES: S1[C@@]2([C@H](OC(=N1)C)N1N(C=C2C(C)(C)C)C(=O)N(c2ccccc2)C1=O)C(C)(C)C.S1[C@]2([C@@H](OC(=N1)C)N1N(C=C2C(C)(C)C)C(=O)N(c2ccccc2)C1=O)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: 7.807 ± 0.0007 Å
• b: 10.952 ± 0.0006 Å
• c: 14.109 ± 0.0011 Å
• α: 66.974 ± 0.005°
• β: 82.138 ± 0.004°
• γ: 85.308 ± 0.006°
• Cell volume: 1099.27 ± 0.15 ų
• Cell temperature: 153 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: 0.1129
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No