Information card for entry 2235223

Structure parameters

• Chemical name: 3-{[Bis(pyridin-2-ylmethyl)amino]methyl}-2-hydroxy-5-methylbenzaldehyde
• Formula: C21 H21 N3 O2
• Calculated formula: C21 H21 N3 O2
• SMILES: Oc1c(CN(Cc2ncccc2)Cc2ncccc2)cc(cc1C=O)C
• Title of publication: 3-{[Bis(pyridin-2-ylmethyl)amino]methyl}-2-hydroxy-5-methylbenzaldehyde
• Authors of publication: Wang, Ruo-Xu; Gao, Da-Zhi; Ye, Fan; Wu, Yan-Fei; Zhu, Dun-Ru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1672 - o1673
• a: 8.479 ± 0.003 Å
• b: 9.007 ± 0.003 Å
• c: 12.734 ± 0.004 Å
• α: 107.565 ± 0.004°
• β: 94.068 ± 0.004°
• γ: 99.092 ± 0.004°
• Cell volume: 908.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes