Information card for entry 2207692

Structure parameters

• Chemical name: 1-(5-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,5-dihydropyrazol-1-yl)-ethanone
• Formula: C13 H16 N2 O3
• Calculated formula: C13 H16 N2 O3
• SMILES: N1(N=C(CC1c1ccc(O)c(OC)c1)C)C(=O)C
• Title of publication: 1-[5-(4-Hydroxy-3-methoxyphenyl)-3-methyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
• Authors of publication: Wang, Shi-Fan; zhu, Wei; Yang, Xian; Zhou, Li-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o3985 - o3986
• a: 7.5862 ± 0.0006 Å
• b: 10.5414 ± 0.0009 Å
• c: 15.6452 ± 0.0013 Å
• α: 90°
• β: 102.913 ± 0.001°
• γ: 90°
• Cell volume: 1219.49 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes