Information card for entry 2229550

Structure parameters

• Chemical name: <i>N</i>-{2-[(4<i>S</i>)-4-<i>tert</i>-Butyl-4,5-dihydro-1,3-oxazol- 2-yl]phenyl}-5,6-diphenyl-1,2,4-triazin-3-amine
• Formula: C28 H27 N5 O
• Calculated formula: C28 H27 N5 O
• SMILES: O1C(=N[C@H](C1)C(C)(C)C)c1c(Nc2nnc(c(n2)c2ccccc2)c2ccccc2)cccc1
• Title of publication: <i>N</i>-{2-[(4<i>S</i>)-4-<i>tert</i>-Butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl}-5,6-diphenyl-1,2,4-triazin-3-amine
• Authors of publication: Karczmarzyk, Zbigniew; Wolińska, Ewa; Fruziński, Andrzej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o651
• a: 6.3306 ± 0.0002 Å
• b: 16.9244 ± 0.0006 Å
• c: 22.5787 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2419.12 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes