Information card for entry 2226041

Structure parameters

• Chemical name: 5-Butylamino-2-[2-(dimethylamino)ethyl]-1<i>H</i>-benz[<i>de</i>]isoquinoline- 1,3(2<i>H</i>)-dione
• Formula: C20 H25 N3 O2
• Calculated formula: C20 H25 N3 O2
• SMILES: CCCCNc1cc2cccc3c2c(c1)C(=O)N(C3=O)CCN(C)C
• Title of publication: 5-Butylamino-2-[2-(dimethylamino)ethyl]-1<i>H</i>-benz[<i>de</i>]isoquinoline-1,3(2<i>H</i>)-dione
• Authors of publication: Xie, Li-Juan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1454
• a: 11.5978 ± 0.0012 Å
• b: 12.5362 ± 0.0013 Å
• c: 14.3721 ± 0.0016 Å
• α: 72.329 ± 0.002°
• β: 70.599 ± 0.002°
• γ: 70.759 ± 0.002°
• Cell volume: 1816.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1417
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes