Information card for entry 2215635

Structure parameters

• Chemical name: 2-(2-Hydroxyethyl)-6-[(2-hydroxyethyl)amino]-5-nitro- 1H-benzo[de]isoquinoline-1,3(2H)-dione
• Formula: C16 H15 N3 O6
• Calculated formula: C16 H15 N3 O6
• SMILES: O=C1N(C(=O)c2c3c1cc(N(=O)=O)c(NCCO)c3ccc2)CCO
• Title of publication: 2-(2-Hydroxyethyl)-6-[(2-hydroxyethyl)amino]-5-nitro-1<i>H</i>-benzo[<i>de</i>]isoquinoline-1,3(2<i>H</i>)-dione
• Authors of publication: Wen Qin; Ye Zhang; Heng-Shan Wang; Yong Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3995 - o3995
• a: 4.7125 ± 0.0012 Å
• b: 8.032 ± 0.002 Å
• c: 9.997 ± 0.003 Å
• α: 80.49 ± 0.015°
• β: 81.977 ± 0.015°
• γ: 77.324 ± 0.014°
• Cell volume: 361.99 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes