Information card for entry 7158699

Structure parameters

• Formula: C21 H14 N2
• Calculated formula: C21 H14 N2
• SMILES: n12c(cc3c1cccc3)c(nc1c2cccc1)c1ccccc1
• Title of publication: A direct entry to polycyclic quinoxaline derivatives <i>via</i> I₂-DMSO mediated oxidative decarboxylation of α-amino acids and the subsequent Pictet-Spengler cyclization reaction.
• Authors of publication: Samanta, Surya Kanta; Sarkar, Rumpa; Sengupta, Utsav; Das, Sayan; Ganguly, Debabani; Hasija, Avantika; Chopra, Deepak; Bera, Mrinal K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 22
• Pages of publication: 4650 - 4658
• a: 4.0812 ± 0.0008 Å
• b: 17.973 ± 0.003 Å
• c: 19.807 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1452.9 ± 0.5 ų
• Cell temperature: 293.31 K
• Ambient diffraction temperature: 293.31 K
• Number of distinct elements: 3
• 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: 0.1222
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2533
• Weighted residual factors for all reflections included in the refinement: 0.2696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No