Information card for entry 2235140

Structure parameters

• Chemical name: 6-Bromo-2-(diprop-2-ynylamino)-1<i>H</i>-benzo[<i>de</i>]isoquinoline- 1,3(2<i>H</i>)-dione
• Formula: C18 H11 Br N2 O2
• Calculated formula: C18 H11 Br N2 O2
• SMILES: C#CCN(N1C(=O)c2cccc3c2c(C1=O)ccc3Br)CC#C
• Title of publication: 6-Bromo-2-(diprop-2-ynylamino)-1<i>H</i>-benzo[<i>de</i>]isoquinoline-1,3(2<i>H</i>)-dione
• Authors of publication: Lv, Jing-Song; Wang, Jun-Lei; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1852
• a: 10.46 ± 0.003 Å
• b: 11.816 ± 0.003 Å
• c: 13.561 ± 0.003 Å
• α: 75.128 ± 0.004°
• β: 75.725 ± 0.004°
• γ: 72.298 ± 0.004°
• Cell volume: 1517.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1137
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes