Information card for entry 2241266

Structure parameters

• Chemical name: 2-(4-Methylpiperazin-1-yl)quinoline-3-carbaldehyde
• Formula: C15 H17 N3 O
• Calculated formula: C15 H17 N3 O
• SMILES: n1c(N2CCN(CC2)C)c(cc2ccccc12)C=O
• Title of publication: Crystal structure of 2-(4-methylpiperazin-1-yl)quinoline-3-carbaldehyde
• Authors of publication: Nivedita Desai, R.; Sreenivasa, S.; Naveen, S.; Lokanath, N. K.; Suchetan, P. A.; Aruna Kumar, D. B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o900 - o901
• a: 12.3282 ± 0.0004 Å
• b: 5.8935 ± 0.0002 Å
• c: 18.9202 ± 0.0007 Å
• α: 90°
• β: 103.591 ± 0.002°
• γ: 90°
• Cell volume: 1336.18 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes