Information card for entry 2207594

Structure parameters

• Chemical name: 2,6-Di-tert-butyl-4-(isopropylaminomethyl)phenol
• Formula: C18 H31 N O
• Calculated formula: C18 H31 N O
• SMILES: N(Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(C)C
• Title of publication: 2,6-Di-<i>tert</i>-butyl-4-(isopropylaminomethyl)phenol
• Authors of publication: Xue-Gui Shu; Zeng, Tao; Chen, Li-Gong; Yan, Fan-Yong; Zhang, Yue-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4192 - o4194
• a: 9.5296 ± 0.0017 Å
• b: 13.411 ± 0.003 Å
• c: 28.434 ± 0.005 Å
• α: 90°
• β: 94.443 ± 0.004°
• γ: 90°
• Cell volume: 3623 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1794
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes