Information card for entry 1512349

Structure parameters

• Formula: C18 H18 N2 O4
• Calculated formula: C18 H18 N2 O4
• SMILES: O(c1ccc2N[C@@H]([C@H]3[C@H](OCC3)c2c1)c1ccccc1N(=O)=O)C.O(c1ccc2N[C@H]([C@@H]3[C@@H](OCC3)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: 10.218 ± 0.0007 Å
• b: 17.627 ± 0.0013 Å
• c: 18.0314 ± 0.0013 Å
• α: 90°
• β: 97.932 ± 0.002°
• γ: 90°
• Cell volume: 3216.6 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No