Information card for entry 2225103

Structure parameters

• Chemical name: 6,8-Di-<i>tert</i>-butyl-3-(4-nitrophenyl)-2<i>H</i>-chromen-2-one
• Formula: C23 H25 N O4
• Calculated formula: C23 H25 N O4
• SMILES: o1c2c(cc(cc2C(C)(C)C)C(C)(C)C)cc(c1=O)c1ccc(N(=O)=O)cc1
• Title of publication: 6,8-Di-<i>tert</i>-butyl-3-(4-nitrophenyl)-2<i>H</i>-chromen-2-one
• Authors of publication: Zhou, XiaoFeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o478
• a: 14.6463 ± 0.0013 Å
• b: 11.8634 ± 0.001 Å
• c: 23.604 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4101.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes