Information card for entry 2235044

Structure parameters

• Chemical name: 2-{[(2-Hydroxy-3,5-dimethylbenzyl)(methyl)amino]methyl}-4,6-dimethylphenol
• Formula: C19 H25 N O2
• Calculated formula: C19 H25 N O2
• SMILES: Oc1c(cc(cc1CN(Cc1c(c(cc(c1)C)C)O)C)C)C
• Title of publication: 2-{[(2-Hydroxy-3,5-dimethylbenzyl)(methyl)amino]methyl}-4,6-dimethylphenol
• Authors of publication: Veranitisagul, Chatchai; Wattanathana, Worawat; Kaewvilai, Attaphon; Duangthongyou, Tanwawan; Laobuthee, Apirat; Koonsaeng, Nattamon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1826
• a: 5.4598 ± 0.0004 Å
• b: 12.3285 ± 0.0012 Å
• c: 13.0441 ± 0.0013 Å
• α: 95.412 ± 0.003°
• β: 96.482 ± 0.002°
• γ: 94.238 ± 0.002°
• Cell volume: 865.33 ± 0.14 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: 0.0755
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes