Information card for entry 8106481

Structure parameters

• Formula: C14 H14 N2 O2
• Calculated formula: C14 H14 N2 O2
• SMILES: C(=C\C(=O)c1cc(C)n(C)n1)(c1ccccc1)\O
• Title of publication: Crystal structure of (Z)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxy-3-phenylprop-2-en-1-one, C14H14N2O2
• Authors of publication: Smaail, Radi; Tighadouini, Said; Eddike, Driss; Tillard, Monique; Mabkhot, Yahia N.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 201 - 202
• a: 5.6736 ± 0.0002 Å
• b: 7.7803 ± 0.0004 Å
• c: 28.7821 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1270.51 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No