Information card for entry 7157644

Structure parameters

• Formula: C21 H16 N2 O4
• Calculated formula: C21 H16 N2 O4
• SMILES: o1c(=O)c(c2nc3c(n(c2=O)Cc2ccccc2)cccc3)c(O)cc1C
• Title of publication: <i>tert</i>-Butylhydroperoxide (TBHP) mediated oxidative cross-dehydrogenative coupling of quinoxalin-2(1<i>H</i>)-ones with 4-hydroxycoumarins, 4-hydroxy-6-methyl-2-pyrone and 2-hydroxy-1,4-naphthoquinone under metal-free conditions.
• Authors of publication: Sharma, Suraj; Dutta, Nibedita Baruah; Bhuyan, Mayurakhi; Das, Babulal; Baishya, Gakul
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 33
• Pages of publication: 6537 - 6548
• a: 17.6367 ± 0.0015 Å
• b: 13.5661 ± 0.0012 Å
• c: 14.5573 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3483 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0716
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No