Information card for entry 1517662

Structure parameters

• Formula: C16 H13 N O4 S
• Calculated formula: C16 H13 N O4 S
• SMILES: S(=O)(=O)(c1ccccc1)/C=C/1NC(=O)c2c1cc(OC)cc2
• Title of publication: Ruthenium-Catalyzed Cyclization of Aromatic Nitriles with Alkenes: Stereoselective Synthesis of (Z)-3-Methyleneisoindolin-1-ones.
• Authors of publication: Reddy, Mallu Chenna; Jeganmohan, Masilamani
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 4866 - 4869
• a: 18.8157 ± 0.0016 Å
• b: 10.5029 ± 0.0009 Å
• c: 15.0591 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2976 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No