Information card for entry 1555364

Structure parameters

• Formula: C22 H25 N O2 S
• Calculated formula: C22 H25 N O2 S
• SMILES: S(=O)(=O)(N1C=CC(C(=C1)CCCC)c1ccccc1)c1ccc(cc1)C
• Title of publication: Ruthenium-Porphyrin-Catalyzed [4 + 2] Cycloaddition of α,β-Unsaturated Imines and Aldehydes.
• Authors of publication: Maeda, Kazuki; Terada, Takuma; Iwamoto, Takahiro; Kurahashi, Takuya; Matsubara, Seijiro
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5284 - 5287
• a: 8.1967 ± 0.0014 Å
• b: 9.0717 ± 0.0015 Å
• c: 15.216 ± 0.003 Å
• α: 87.208 ± 0.006°
• β: 82.37 ± 0.006°
• γ: 65.005 ± 0.005°
• Cell volume: 1016.4 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No