Information card for entry 2230226

Structure parameters

• Chemical name: 1,3-Bis(4-<i>tert</i>-butylphenyl)-4-nitrobutan-1-one
• Formula: C24 H31 N O3
• Calculated formula: C24 H31 N O3
• SMILES: N(=O)(=O)CC(CC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(cc1)C(C)(C)C
• Title of publication: 1,3-Bis(4-<i>tert</i>-butylphenyl)-4-nitrobutan-1-one
• Authors of publication: Ren, Dong-Yin; Shi, Lu; Zhang, Qin; Xu, Yi; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1465
• a: 20.44 ± 0.004 Å
• b: 17.5 ± 0.004 Å
• c: 6.163 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2204.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes