Information card for entry 4022854

Structure parameters

• Formula: C24 H21 N O3 S
• Calculated formula: C24 H21 N O3 S
• SMILES: S(=O)(=O)(NC(C(=C\C=C)/C(=O)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Aza-Morita-Baylis-Hillman Reactions and Cyclizations of Conjugated Dienes Activated by Sulfone, Ester, and Keto Groups
• Authors of publication: Jovina M. Sorbetti; Kristen N. Clary; Danica A. Rankic; Jeremy E. Wulff; Masood Parvez; Thomas G. Back
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3326 - 3331
• a: 12.779 ± 0.008 Å
• b: 10.326 ± 0.004 Å
• c: 15.405 ± 0.009 Å
• α: 90°
• β: 94.06 ± 0.02°
• γ: 90°
• Cell volume: 2027.7 ± 1.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No