Information card for entry 2224332

Structure parameters

• Chemical name: 4-Hydroxy-6-[(4-hydroxy-1-oxo-1,2-dihydrophthalazin-6-yl)carbonyl]phthalazin- 1(2<i>H</i>)-one
• Formula: C17 H10 N4 O5
• Calculated formula: C17 H10 N4 O5
• SMILES: C(=O)(c1ccc2c(c1)c(=O)[nH]nc2O)c1ccc2c(c1)c(=O)[nH]nc2O
• Title of publication: 4-Hydroxy-6-[(4-hydroxy-1-oxo-1,2-dihydrophthalazin-6-yl)carbonyl]phthalazin-1(2<i>H</i>)-one
• Authors of publication: Zhou, Rui-Sha; Song, Jiang-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3050
• a: 11.576 ± 0.003 Å
• b: 10.511 ± 0.003 Å
• c: 12.274 ± 0.003 Å
• α: 90°
• β: 111.718 ± 0.004°
• γ: 90°
• Cell volume: 1387.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes