Information card for entry 2217404

Structure parameters

• Chemical name: 2,6-Di-<i>tert</i>-butyl-4-(morpholinomethyl)phenol monohydrate
• Formula: C19 H33 N O3
• Calculated formula: C19 H33 N O3
• SMILES: Oc1c(cc(cc1C(C)(C)C)CN1CCOCC1)C(C)(C)C.O
• Title of publication: 2,6-Di-<i>tert</i>-butyl-4-(morpholinomethyl)phenol monohydrate
• Authors of publication: Tao Zeng; Wan-Zhong Ren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o406 - o406
• a: 10.1461 ± 0.0014 Å
• b: 9.7118 ± 0.0012 Å
• c: 19.966 ± 0.002 Å
• α: 90°
• β: 95.166 ± 0.008°
• γ: 90°
• Cell volume: 1959.4 ± 0.4 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: 0.0865
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes