Information card for entry 4023271

Structure parameters

• Formula: C24 H25 N O4 S
• Calculated formula: C24 H25 N O4 S
• SMILES: S(=O)(=O)(/C=C\1N([C@@H]2c3ccccc3C=C[C@@H]2C1)C(=O)OC(C)(C)C)c1ccccc1.S(=O)(=O)(/C=C\1N([C@H]2c3ccccc3C=C[C@H]2C1)C(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Ruthenium-Catalyzed Cross-Coupling of 7-Azabenzonorbornadienes with Alkynes. An Entry to 3a,9b-Dihydrobenzo[g]indoles
• Authors of publication: Alphonse Tenaglia; Sylvain Marc
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1397 - 1402
• a: 19.908 ± 0.0003 Å
• b: 6.089 ± 0.0001 Å
• c: 22.616 ± 0.0004 Å
• α: 90°
• β: 123.921 ± 0.0006°
• γ: 90°
• Cell volume: 2274.92 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1421
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No