Information card for entry 1504570

Structure parameters

• Formula: C24 H30 N2 O4 S2
• Calculated formula: C24 H30 N2 O4 S2
• SMILES: S(=O)(=O)(N1[C@H](CC=C2N(S(=O)(=O)c3ccc(cc3)C)CC[C@@H]12)C(C)C)c1ccc(cc1)C
• Title of publication: Direct construction of bicyclic heterocycles by palladium-catalyzed domino cyclization of propargyl bromides.
• Authors of publication: Ohno, Hiroaki; Okano, Akinori; Kosaka, Shohei; Tsukamoto, Koji; Ohata, Miyo; Ishihara, Kotaro; Maeda, Hatsuo; Tanaka, Tetsuaki; Fujii, Nobutaka
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1171 - 1174
• a: 10.7896 ± 0.0002 Å
• b: 11.2493 ± 0.0002 Å
• c: 41.8746 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5082.55 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No