Information card for entry 7118833

Structure parameters

• Chemical name: (E)-4-(4-methoxyphenyl)-1-(methylsulfonyl)-2-(tosylmethylene)-2,3-dihydro-1H-benzo[b]azepine
• Formula: C26 H25 N O5 S2
• Calculated formula: C26 H25 N O5 S2
• SMILES: c12ccccc1C=C(CC(=C\S(=O)(=O)c1ccc(cc1)C)/N2S(=O)(=O)C)c1ccc(cc1)OC
• Title of publication: The facile synthesis of 1-benzoazepine derivatives via gold-catalyzed regioselective cycloisomerization reactions of N-(o-alkynylaryl)-N-vinyl sulfonamides.
• Authors of publication: Undeela, Sridhar; Ravikumar, Gurram; Nanubolu, Jagadeesh Babu; Singarapu, Kiran Kumar; Menon, Rajeev S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 26
• Pages of publication: 4824 - 4827
• a: 13.9256 ± 0.0009 Å
• b: 10.3322 ± 0.0007 Å
• c: 17.0868 ± 0.0011 Å
• α: 90°
• β: 94.647 ± 0.001°
• γ: 90°
• Cell volume: 2450.4 ± 0.3 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: 0.0529
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No