Information card for entry 1503412

Structure parameters

• Common name: 09166a
• Formula: C27 H30 N2 O4 S
• Calculated formula: C27 H30 N2 O4 S
• SMILES: S(=O)(=O)(N1C[C@@H]2C3[C@H](C1)CC(C2)C(=C3)N1C(=O)OC[C@H]1Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Torquoselective ring closures of chiral amido trienes derived from allenamides. A tandem allene isomerization-pericyclic ring-closure-intramolecular Diels-Alder cycloaddition.
• Authors of publication: Hayashi, Ryuji; Feltenberger, John B.; Hsung, Richard P.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1152 - 1155
• a: 6.3398 ± 0.0007 Å
• b: 10.8464 ± 0.0013 Å
• c: 34.702 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2386.2 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No