Information card for entry 2311342

Structure parameters

• Chemical name: 1,3-Bis(3-<i>tert</i>-butyl-2-hydroxy-5-methylbenzyl)-1,3-diazinan-5-ol monohydrate
• Formula: C28 H44 N2 O4
• Calculated formula: C28 H44 N2 O4
• Title of publication: Crystal structure of 1,3-bis-(3-<i>tert</i>-butyl-2-hy-droxy-5-methyl-benz-yl)-1,3-diazinan-5-ol monohydrate.
• Authors of publication: Rivera, Augusto; Miranda-Carvajal, Ingrid; Ríos-Motta, Jaime; Bolte, Michael
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 9
• Pages of publication: 1353 - 1355
• a: 10.11944 ± 0.00009 Å
• b: 8.25445 ± 0.00008 Å
• c: 33.8907 ± 0.0003 Å
• α: 90°
• β: 97.8676 ± 0.0004°
• γ: 90°
• Cell volume: 2804.26 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No