Information card for entry 2244083

Structure parameters

• Chemical name: 1-(<i>tert</i>-Butylamino)-3-(2,4,6-trimethylphenyl)propan-2-ol hemihydrate
• Formula: C32 H56 N2 O3
• Calculated formula: C32 H56 N2 O3
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1-(<i>tert</i>-butylamino)-3-mesitylpropan-2-ol hemihydrate
• Authors of publication: Khalilov, Ali N.; Khrustalev, Victor N.; Tereshina, Tatiana A.; Akkurt, Mehmet; Rzayev, Rovnag M.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 5
• Pages of publication: 525 - 529
• a: 13.06508 ± 0.00016 Å
• b: 5.81242 ± 0.00006 Å
• c: 41.7384 ± 0.0005 Å
• α: 90°
• β: 93.3315 ± 0.0011°
• γ: 90°
• Cell volume: 3164.25 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes