Information card for entry 8106483

Structure parameters

• Formula: C16 H18 N2 O3
• Calculated formula: C16 H18 N2 O3
• SMILES: C(=C\C(=O)c1cc(C)n(C)n1)(c1ccc(cc1)OCC)\O
• Title of publication: Crystal structure of (Z)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-(4-ethoxyphenyl)-3-hydroxyprop-2-en-1-one, C16H18N2O3
• Authors of publication: Radi, Smaail; 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: 207 - 208
• a: 14.3074 ± 0.0016 Å
• b: 8.5321 ± 0.0012 Å
• c: 12.2534 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1495.8 ± 0.4 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No