Information card for entry 1507502

Structure parameters

• Formula: C21 H22 Cl N O2 S
• Calculated formula: C21 H22 Cl N O2 S
• SMILES: S1(=O)(=O)N(CC[C@H]2[C@@H]1C=C[C@H](C2)c1ccccc1)Cc1ccc(Cl)cc1.S1(=O)(=O)N(CC[C@@H]2[C@H]1C=C[C@@H](C2)c1ccccc1)Cc1ccc(Cl)cc1
• Title of publication: Synthesis of Cyclic Sulfonamides through Intramolecular Diels−Alder Reactions
• Authors of publication: Greig, Ian R.; Tozer, Matthew J.; Wright, Paul T.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 369
• a: 12.398 ± 0.003 Å
• b: 9.766 ± 0.003 Å
• c: 16.128 ± 0.003 Å
• α: 90°
• β: 95.65 ± 0.02°
• γ: 90°
• Cell volume: 1943.3 ± 0.8 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections: 0.1151
• Weighted residual factors for significantly intense reflections: 0.1056
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No