Information card for entry 7131153

Structure parameters

• Formula: C32 H28 N4 O5
• Calculated formula: C32 H28 N4 O5
• SMILES: O=C1N(C(=C(N(=O)=O)C(=Nc2c1cccc2)c1ccccc1)NCc1ccc(OC)cc1)Cc1ccc(OC)cc1
• Title of publication: Synthesis of benzo[<i>b</i>][1,5]diazocin-6(5<i>H</i>)-one derivatives <i>via</i> the Cu-catalysed oxidative cyclization of 2-aryl-1<i>H</i>-indoles with 1,1-enediamines.
• Authors of publication: Chen, Yi-Hua; Yang, Jing; Lu, Zi-Han; Zhao, Ke-Hua; Xie, Qi-Ying; Yan, Sheng-Jiao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 9
• Pages of publication: 1217 - 1220
• a: 7.8871 ± 0.0007 Å
• b: 10.9414 ± 0.0009 Å
• c: 30.867 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2663.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No