Information card for entry 2213953

Structure parameters

• Chemical name: 5,7-Di-<i>tert</i>-butyl-2-(2-pyridyl)benzo[<i>d</i>]oxazole
• Formula: C20 H24 N2 O
• Calculated formula: C20 H24 N2 O
• SMILES: o1c2c(cc(cc2nc1c1ncccc1)C(C)(C)C)C(C)(C)C
• Title of publication: 5,7-Di-<i>tert</i>-butyl-2-(2-pyridyl)benzo[<i>d</i>]oxazole
• Authors of publication: Vinšová, Jarmila; Marek, Jaromír; Vančo, Ján; Csöllei, Jozef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2802 - o2803
• a: 9.7224 ± 0.0013 Å
• b: 6.0174 ± 0.0008 Å
• c: 30.103 ± 0.004 Å
• α: 90°
• β: 99.019 ± 0.013°
• γ: 90°
• Cell volume: 1739.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes