Information card for entry 7154273

Structure parameters

• Chemical name: (Z)-Ethyl 7-(2-Ethoxy-2-oxoethylene)-6-oxo-6,7-dihydrobenzo[2,3]azepino[4,5-b]indole-12(5H)-carboxylate
• Formula: C23 H20 N2 O5
• Calculated formula: C23 H20 N2 O5
• SMILES: N1C(=O)C(=C\C(=O)OCC)/c2c(n(c3c2cccc3)C(=O)OCC)c2c1cccc2
• Title of publication: Synthesis of 7-alkylidene-7,12-dihydroindolo[3,2-d]benzazepine-6-(5H)-ones (7-alkylidene-paullones) by N-cyclization-oxidative Heck cascade and characterization as sirtuin modulators.
• Authors of publication: Denis, J. G.; Franci, G.; Altucci, L.; Aurrecoechea, J. M.; de Lera, Á R; Álvarez, R
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2800 - 2810
• a: 10.7866 ± 0.0018 Å
• b: 14.366 ± 0.002 Å
• c: 13.573 ± 0.002 Å
• α: 90°
• β: 111.734 ± 0.003°
• γ: 90°
• Cell volume: 1953.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0676
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No