Information card for entry 7158511

Structure parameters

• Formula: C20 H14 Br N3 O
• Calculated formula: C20 H14 Br N3 O
• SMILES: Brc1cc2c(=O)n3CC(=C)C4(c5c(N=C4C)cccc5)c3nc2cc1
• Title of publication: Synthesis of spiroindolenine-3,3'-pyrrolo[2,1-<i>b</i>]quinazolinones through gold(I)-catalyzed dearomative cyclization of <i>N</i>-alkynyl quinazolinone-tethered indoles.
• Authors of publication: Wang, Wang; Zou, Pei-Sen; Pang, Li; Lei, Yao; Huang, Zi-Yi; Chen, Nan-Ying; Mo, Dong-Liang; Pan, Cheng-Xue; Su, Gui-Fa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 10
• Pages of publication: 2069 - 2074
• a: 19.5352 ± 0.0005 Å
• b: 14.0585 ± 0.0004 Å
• c: 13.9778 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3838.8 ± 0.2 ų
• Cell temperature: 295.48 ± 0.1 K
• Ambient diffraction temperature: 295.48 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No