Information card for entry 2242148

Structure parameters

• Chemical name: 8-Hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-<i>ij</i>]quinoline-9-carbaldehyde
• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: Oc1c2c3N(CCCc3cc1C=O)CCC2
• Title of publication: Crystal structure and DFT study of 8-hydroxy-1,2,3,5,6,7-hexahydropyrido[3,2,1-<i>ij</i>]quinoline-9-carbaldehyde
• Authors of publication: Faizi, Md. Serajul Haque; Dege, Necmi; Malysheva, Maria L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 791 - 794
• a: 8.546 ± 0.003 Å
• b: 9.137 ± 0.003 Å
• c: 13.662 ± 0.004 Å
• α: 90°
• β: 95.984 ± 0.006°
• γ: 90°
• Cell volume: 1061 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0846
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes