Information card for entry 8106955

Structure parameters

• Chemical name: (2Z)-3-hydroxy-1-(1,5-dimethyl-1H-pyrazol-3-yl)but-2-en-1-one
• Formula: C9 H12 N2 O2
• Calculated formula: C9 H12 N2 O2
• SMILES: O/C(=C\C(=O)c1nn(c(c1)C)C)C
• Title of publication: Crystal structure of (Z)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxybut-2-en-1-one C9H12N2O2
• Authors of publication: Radi, Smaail; Tighadouini, Said; Hadda, Taibi Ben; Akkurt, Mehmet; Özdemir, Namık; Sirajuddin, Muhammad; Mabkhot, Yahia N.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 617 - 618
• a: 6.6954 ± 0.0007 Å
• b: 7.6325 ± 0.0008 Å
• c: 9.8928 ± 0.0011 Å
• α: 95.908 ± 0.009°
• β: 92.81 ± 0.009°
• γ: 108.36 ± 0.008°
• Cell volume: 475.49 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1012
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No