Information card for entry 1507501

Structure parameters

• Formula: C20 H20 Cl N O2 S
• Calculated formula: C20 H20 Cl N O2 S
• SMILES: N1(S(=O)(=O)[C@H]2C=C[C@H](C[C@H]2C1)c1ccccc1)Cc1ccc(Cl)cc1.N1(S(=O)(=O)[C@@H]2C=C[C@@H](C[C@@H]2C1)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: 6.15 ± 0.001 Å
• b: 10.433 ± 0.001 Å
• c: 14.725 ± 0.002 Å
• α: 74.73 ± 0.01°
• β: 87.33 ± 0.01°
• γ: 86.8 ± 0.01°
• Cell volume: 909.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No