Information card for entry 4022425

Structure parameters

• Formula: C19 H26 N2 O4 S
• Calculated formula: C19 H26 N2 O4 S
• SMILES: S(=O)(=O)(N1CC(=C(C(C1)C)CCCC)CC=C)c1ccc(N(=O)=O)cc1
• Title of publication: Studies on Pd(II)-Catalyzed Coupling-Cyclization of α- or β-Amino Allenes with Allylic Halides
• Authors of publication: Shengming Ma; Fei Yu; Wenzhong Gao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 5943 - 5949
• a: 19.0973 ± 0.0016 Å
• b: 7.8121 ± 0.0006 Å
• c: 13.1877 ± 0.0011 Å
• α: 90°
• β: 91.457 ± 0.002°
• γ: 90°
• Cell volume: 1966.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1208
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No