Information card for entry 8106480

Structure parameters

• Formula: C15 H16 N2 O3
• Calculated formula: C15 H16 N2 O3
• SMILES: c1(ccc(C(=C\C(=O)c2cc(C)n(C)n2)\O)cc1)OC
• Title of publication: Crystal structure of (Z)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one, C15H16N2O3
• 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: 199 - 200
• a: 11.223 ± 0.002 Å
• b: 11.9339 ± 0.0015 Å
• c: 11.945 ± 0.002 Å
• α: 90°
• β: 117.43 ± 0.02°
• γ: 90°
• Cell volume: 1420 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No