Information card for entry 4025458

Structure parameters

• Formula: C22 H22 N2 O3 S
• Calculated formula: C22 H22 N2 O3 S
• SMILES: S(=O)(=O)(N1[C@H]([C@@]2([C@H](C=CCC2)C1)C#N)c1ccc(OC)cc1)c1ccccc1.S(=O)(=O)(N1[C@@H]([C@]2([C@@H](C=CCC2)C1)C#N)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: 10.5536 ± 0.0004 Å
• b: 9.3266 ± 0.0002 Å
• c: 19.9006 ± 0.0008 Å
• α: 90°
• β: 100.196 ± 0.0014°
• γ: 90°
• Cell volume: 1927.87 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No