Information card for entry 4028492

Structure parameters

• Formula: C24 H27 N3 O4 S2
• Calculated formula: C24 H27 N O4 S2
• SMILES: S(=O)(=O)(N1CC2=CSC[C@]2([C@@H]1c1ccccc1)C(=O)OC(C)(C)C)c1ccc(cc1)C
• Title of publication: A Radical Cascade Cyclization To Prepare Dihydrothiophenes Induced by Thiyl Radicals as Sulfur Biradical Equivalents
• Authors of publication: Akio Kamimura; Koichiro Miyazaki; Yu Yamane; Ryuichiro Yo; Shingo Ishikawa; Hidemitsu Uno; Michinori Sumimoto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7816 - 7822
• a: 12.5942 ± 0.0008 Å
• b: 7.418 ± 0.0005 Å
• c: 12.6348 ± 0.0013 Å
• α: 90°
• β: 90.76 ± 0.003°
• γ: 90°
• Cell volume: 1180.29 ± 0.16 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No