Information card for entry 4025457

Structure parameters

• Formula: C22 H22 Cl N O4 S
• Calculated formula: C22 H22 Cl N O4 S
• SMILES: Clc1ccc([C@@H]2N(S(=O)(=O)c3ccccc3)C[C@H]3C=CCC[C@]23C(=O)OC)cc1.Clc1ccc([C@H]2N(S(=O)(=O)c3ccccc3)C[C@@H]3C=CCC[C@@]23C(=O)OC)cc1
• Title of publication: Rearrangements and Intramolecular Diels-Alder Reactions of Normal and Vinylogous Aza-Morita-Baylis-Hillman Products Leading to Isoindoline Derivatives
• Authors of publication: Kristen N. Clary; Masood Parvez; Thomas G. Back
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3751 - 3760
• a: 9.0602 ± 0.0005 Å
• b: 15.1638 ± 0.001 Å
• c: 30.002 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4121.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No