Information card for entry 1512356

Structure parameters

• Formula: C19 H17 N3 O4
• Calculated formula: C19 H17 N3 O4
• SMILES: O1[C@@H]2c3c(n4nc5c(c4[C@@H]2CCC1)ccc(N(=O)=O)c5)ccc(OC)c3.O1[C@H]2c3c(n4nc5c(c4[C@H]2CCC1)ccc(N(=O)=O)c5)ccc(OC)c3
• Title of publication: Visible Light Photoredox Catalysis: Synthesis of Indazolo[2,3-a]quinolines from 2-(2-Nitrophenyl)-1,2,3,4-tetrahydroquinolines
• Authors of publication: Lin, Wen-Chung; Yang, Ding-Yah
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4862
• a: 12.358 ± 0.0005 Å
• b: 11.8372 ± 0.0005 Å
• c: 22.9929 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3363.5 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No