Information card for entry 7150285

Structure parameters

• Formula: C20 H19 Cl2 N O3 S
• Calculated formula: C20 H19 Cl2 N O3 S
• SMILES: S(=O)(=O)(NC(C=C=C(C(=O)C)C)c1c(Cl)c(Cl)ccc1)c1ccc(cc1)C
• Title of publication: Baylis-Hillman reactions of N-tosyl aldimines and aryl aldehydes with 3-methylpenta-3,4-dien-2-one.
• Authors of publication: Zhao, Gui-Ling; Shi, Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 20
• Pages of publication: 3686 - 3694
• a: 8.7617 ± 0.0012 Å
• b: 12.4255 ± 0.0016 Å
• c: 37.845 ± 0.005 Å
• α: 90°
• β: 94.123 ± 0.003°
• γ: 90°
• Cell volume: 4109.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1297
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No