Information card for entry 4113876

Structure parameters

• Formula: C27 H32 N4 O4 S2
• Calculated formula: C27 H32 N4 O4 S2
• SMILES: S1N(S(=O)(=O)c2ccc(cc2)C)[C@@H]2[C@]1(C(=CN1C(=O)N(c3ccccc3)C(=O)N21)C(C)(C)C)C(C)(C)C.S1N(S(=O)(=O)c2ccc(cc2)C)[C@H]2[C@@]1(C(=CN1C(=O)N(c3ccccc3)C(=O)N21)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: 7.688 ± 0.0007 Å
• b: 28.758 ± 0.002 Å
• c: 12.278 ± 0.0014 Å
• α: 90°
• β: 92.76 ± 0.003°
• γ: 90°
• Cell volume: 2711.4 ± 0.4 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: 0.1787
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No