Information card for entry 2023239

Structure parameters

• Common name: 1,3-Bis(acetoxymethyl)-5-{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzene
• Chemical name: {3-[(Acetyloxy)methyl]-5-{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylphenyl}methyl acetate
• Formula: C26 H36 N2 O4
• Calculated formula: C26 H36 N2 O4
• Title of publication: Synthesis and crystal structure of 1,3-bis(acetoxymethyl)-5-{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzene
• Authors of publication: Stapf, Manuel; Miyyapuram, Venugopal Rao; Seichter, Wilhelm; Mazik, Monika
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 9
• a: 12.5184 ± 0.0004 Å
• b: 9.1855 ± 0.0002 Å
• c: 22.1339 ± 0.0006 Å
• α: 90°
• β: 105.133 ± 0.0015°
• γ: 90°
• Cell volume: 2456.87 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No