Information card for entry 1512352

Structure parameters

• Formula: C20 H21 N3 O4
• Calculated formula: C20 H21 N3 O4
• SMILES: O(c1ccc2N[C@@H](C[C@H](N3CCCC3=O)c2c1)c1ccccc1N(=O)=O)C.O(c1ccc2N[C@H](C[C@@H](N3CCCC3=O)c2c1)c1ccccc1N(=O)=O)C
• 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: 9.2372 ± 0.0007 Å
• b: 9.6199 ± 0.0014 Å
• c: 10.3333 ± 0.0014 Å
• α: 83.624 ± 0.012°
• β: 76.161 ± 0.009°
• γ: 82.285 ± 0.009°
• Cell volume: 880.52 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No