Information card for entry 1505842

Structure parameters

• Formula: C23 H27 N O2 S
• Calculated formula: C23 H27 N O2 S
• SMILES: S(=O)(=O)(c1c(cn(c1C)Cc1ccccc1)CCCCC)c1ccccc1
• Title of publication: Ring-opening cyclization of alkylidenecyclopropyl ketones with amines. An efficient synthesis of 2,3,4-trisubstituted pyrroles.
• Authors of publication: Lu, Lianghua; Chen, Guofei; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 835 - 838
• a: 10.9949 ± 0.0013 Å
• b: 8.8953 ± 0.0011 Å
• c: 21.764 ± 0.003 Å
• α: 90°
• β: 95.626 ± 0.003°
• γ: 90°
• Cell volume: 2118.3 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1469
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No