Information card for entry 4023835

Structure parameters

• Formula: C31 H28 N2 O2 S
• Calculated formula: C31 H28 N2 O2 S
• SMILES: S(=O)(N1[C@H]([C@H](C(=C)C1)C(=O)N(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Synthesis of Highly Functionalized Pyrrolidines via a Selective Iodide-Mediated Ring Expansion of Methylenecyclopropyl Amides
• Authors of publication: Mark E. Scott; Mark Lautens
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8154 - 8162
• a: 9.131 ± 0.0003 Å
• b: 10.019 ± 0.0002 Å
• c: 28.277 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2586.88 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0542
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0961
• 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