Information card for entry 7118834

Structure parameters

• Chemical name: 7-chloro-4-(4-methoxyphenyl)-1-(methylsulfonyl)-2-(tosylmethyl)-1H-benzo[b]azepine
• Formula: C26 H24 Cl N O5 S2
• Calculated formula: C26 H24 Cl N O5 S2
• SMILES: c12ccc(cc1C=C(C=C(CS(=O)(=O)c1ccc(cc1)C)N2S(=O)(=O)C)c1ccc(cc1)OC)Cl
• 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: 9.7246 ± 0.0006 Å
• b: 11.0418 ± 0.0006 Å
• c: 12.8181 ± 0.0007 Å
• α: 70.832 ± 0.001°
• β: 71.93 ± 0.001°
• γ: 88.331 ± 0.001°
• Cell volume: 1231.88 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No