Information card for entry 2227513

Structure parameters

• Chemical name: 4-{[(<i>E</i>)-(4-Hydroxy-2-oxo-2<i>H</i>-chromen-3-yl)methylidene]amino}-1,5- dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one monohydrate
• Formula: C21 H19 N3 O5
• Calculated formula: C21 H19 N3 O5
• SMILES: O1C(=O)C(C(=O)c2c1cccc2)=CNc1c(n(n(c1=O)c1ccccc1)C)C.O
• Title of publication: 4-[(<i>E</i>)-(4-Hydroxy-2-oxo-2<i>H</i>-chromen-3-yl)methylideneamino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one monohydrate
• Authors of publication: Asad, Mohammad; Oo, Chuan-Wei; Osman, Hasnah; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2491 - o2492
• a: 35.225 ± 0.004 Å
• b: 6.4269 ± 0.0007 Å
• c: 17.6163 ± 0.0018 Å
• α: 90°
• β: 108.008 ± 0.003°
• γ: 90°
• Cell volume: 3792.7 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.0777
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes