Information card for entry 2212535

Structure parameters

• Chemical name: 1-(4-Chlorphenyl)-4-(2-furoyl)-3-(2-furyl)-1H-pyrazol-5-ol
• Formula: C18 H11 Cl N2 O4
• Calculated formula: C18 H11 Cl N2 O4
• SMILES: Clc1ccc(n2nc(c(c2O)C(=O)c2occc2)c2occc2)cc1
• Title of publication: 1-(4-Chlorophenyl)-4-(2-furoyl)-3-(2-furyl)-1<i>H</i>-pyrazol-5-ol
• Authors of publication: Li, Jin-Zhou; Zhang, Heng-Qiang; Li, Hong-Xin; Che, Pi-Zhi; Wang, Tian-Chi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1289 - o1290
• a: 5.8222 ± 0.0001 Å
• b: 19.126 ± 0.0003 Å
• c: 14.3158 ± 0.0002 Å
• α: 90°
• β: 93.922 ± 0.001°
• γ: 90°
• Cell volume: 1590.41 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes