Information card for entry 2241367

Structure parameters

• Chemical name: 7-{[Bis(pyridin-2-ylmethyl)amino]methyl}-5-chloroquinolin-8-ol
• Formula: C22 H19 Cl N4 O
• Calculated formula: C22 H19 Cl N4 O
• SMILES: Clc1cc(c(O)c2ncccc12)CN(Cc1ncccc1)Cc1ncccc1
• Title of publication: Crystal structure of 7-{[bis(pyridin-2-ylmethyl)amino]methyl}-5-chloroquinolin-8-ol
• Authors of publication: Kubono, Koji; Kado, Kimiko; Kashiwagi, Yukiyasu; Tani, Keita; Yokoi, Kunihiko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1545 - 1547
• a: 8.317 ± 0.0005 Å
• b: 11.5993 ± 0.0007 Å
• c: 11.6135 ± 0.0006 Å
• α: 116.847 ± 0.0013°
• β: 105.281 ± 0.0013°
• γ: 92.011 ± 0.0017°
• Cell volume: 948.68 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes