Information card for entry 2220359

Structure parameters

• Chemical name: 3-(2,4-Dibromoanilino)-2,2-dimethyl-2,3-dihydronaphtho[1,2-<i>b</i>]furan- 4,5-dione
• Formula: C20 H15 Br2 N O3
• Calculated formula: C20 H15 Br2 N O3
• SMILES: Brc1c(NC2C(OC3=C2C(=O)C(=O)c2ccccc32)(C)C)ccc(Br)c1
• Title of publication: 3-(2,4-Dibromoanilino)-2,2-dimethyl-2,3-dihydronaphtho[1,2-<i>b</i>]furan-4,5-dione: a new substituted arylamino nor-β-lapachone derivative
• Authors of publication: Silva, Jr, Eufrânio N. da; De Simone, Carlos A.; Goulart, Marília O. F.; Andrade, Carlos K. Z.; Silva, Raphael S. F.; Pinto, Antonio V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2348
• a: 8.143 ± 0.0003 Å
• b: 11.2584 ± 0.0004 Å
• c: 11.4742 ± 0.0005 Å
• α: 112.073 ± 0.002°
• β: 95.546 ± 0.002°
• γ: 108.696 ± 0.002°
• Cell volume: 894.7 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes