Information card for entry 2022922

Structure parameters

• Chemical name: 1-{[2,6-Bis(hydroxymethyl)-4-methylphenoxy]methyl}-3,5-bis{[(4,6-\ dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzene formamide monosolvate
• Formula: C39 H53 N5 O4
• Calculated formula: C39 H53 N5 O4
• SMILES: O(Cc1c(c(c(c(c1CC)CNc1nc(cc(c1)C)C)CC)CNc1nc(cc(c1)C)C)CC)c1c(cc(cc1CO)C)CO.O=CN
• Title of publication: Synthesis and crystal structures of two solvates of 1-{[2,6-bis-(hy-droxy-meth-yl)-4-methyl-phen-oxy]meth-yl}-3,5-bis-{[(4,6-di-methyl-pyridin-2-yl)amino]meth-yl}-2,4,6-tri-ethyl-benzene.
• Authors of publication: Stapf, Manuel; Schmidt, Ute; Seichter, Wilhelm; Mazik, Monika
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 11
• Pages of publication: 1067 - 1071
• a: 8.4178 ± 0.0004 Å
• b: 13.1915 ± 0.0007 Å
• c: 16.4645 ± 0.0009 Å
• α: 91.823 ± 0.003°
• β: 93.269 ± 0.002°
• γ: 104.534 ± 0.002°
• Cell volume: 1764.87 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes