Information card for entry 1504245

Structure parameters

• Formula: C24 H23 N O5 S2
• Calculated formula: C24 H23 N O5 S2
• SMILES: S(=O)(=O)(N1CC(=C[C@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccccc1)c1ccc(cc1)C
• Title of publication: Allenyl sulfones and allenyl sulfides in the synthesis of 3-pyrrolines. A novel nucleophilic [3 + 2] cycloaddition on allenyl sulfones giving rearranged cycloadducts.
• Authors of publication: Moreno-Clavijo, Elena; Carmona, Ana T.; Reissig, Hans-Ulrich; Moreno-Vargas, Antonio J; Alvarez, Eleuterio; Robina, Inmaculada
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4778 - 4781
• a: 5.9508 ± 0.0014 Å
• b: 11.729 ± 0.002 Å
• c: 31.384 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2190.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0837
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No