Information card for entry 4025459

Structure parameters

• Formula: C23 H25 N O5 S
• Calculated formula: C23 H25 N O5 S
• SMILES: S(=O)(=O)(N1[C@@H]([C@]2([C@H](C=CCC2)C1)C(=O)OC)c1ccc(OC)cc1)c1ccccc1.S(=O)(=O)(N1[C@H]([C@@]2([C@@H](C=CCC2)C1)C(=O)OC)c1ccc(OC)cc1)c1ccccc1
• 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: 9.0001 ± 0.0002 Å
• b: 10.1935 ± 0.0002 Å
• c: 12.2097 ± 0.0002 Å
• α: 99.289 ± 0.001°
• β: 110.667 ± 0.001°
• γ: 90.049 ± 0.001°
• Cell volume: 1032.29 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No