Information card for entry 7129104

Structure parameters

• Formula: C26 H26 N2 O6
• Calculated formula: C26 H26 N2 O6
• SMILES: O=C(OC)c1ccc(C2=NC(CC32C(=Nc2c3cccc2)C)(C(=O)OCC)C(=O)OCC)cc1
• Title of publication: Palladium-catalysed imidoylative spirocyclization of 3-(2-isocyanoethyl)indoles.
• Authors of publication: Tang, Shi; Ding, Shumin; Li, Dan; Li, Lianjie; Zhao, Haixia; Chai, Minxue; Wang, Jian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 81
• Pages of publication: 10576 - 10579
• a: 8.4101 ± 0.0002 Å
• b: 11.1055 ± 0.0003 Å
• c: 25.7204 ± 0.0007 Å
• α: 90°
• β: 93.86 ± 0.002°
• γ: 90°
• Cell volume: 2396.79 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No