Information card for entry 4034061

Structure parameters

• Common name: quinone
• Chemical name: 1-acetyl-2-methyl-3H-benzo[e]indole-4,5-dione
• Formula: C15 H11 N O3
• Calculated formula: C15 H11 N O3
• SMILES: O=C1c2[nH]c(c(c2c2c(C1=O)cccc2)C(=O)C)C
• Title of publication: Selective Cu-Catalyzed Intramolecular Annulation of 3-Aryl/Heteryl-2-(diazoacetyl)-1<i>H</i>-pyrroles: Synthesis of Benzo/Furo/Thieno[<i>e</i>]-Fused 1<i>H</i>-Indol-7-oles and Their Transformations.
• Authors of publication: Bodunov, Vladimir A.; Galenko, Ekaterina E.; Sakharov, Pavel A.; Novikov, Mikhail S.; Khlebnikov, Alexander F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10388 - 10401
• a: 10.5184 ± 0.0002 Å
• b: 10.7815 ± 0.0002 Å
• c: 20.6909 ± 0.0005 Å
• α: 90°
• β: 103.304 ± 0.002°
• γ: 90°
• Cell volume: 2283.46 ± 0.08 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No