Information card for entry 2238163

Structure parameters

• Common name: (±)-3-(5-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-benzofuran-1(3<i>H</i>)-one
• Formula: C18 H15 N3 O2
• Calculated formula: C18 H15 N3 O2
• SMILES: O1C(c2c(C1=O)cccc2)c1c(nn(c2ccccc2)c1N)C
• Title of publication: (±)-3-(5-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-benzofuran-1(3<i>H</i>)-one
• Authors of publication: Moreno-Fuquen, Rodolfo; Castillo, Juan C.; Abonia, Rodrigo; Ellena, Javier; Tenorio, Juan C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1181 - o1182
• a: 10.0451 ± 0.0002 Å
• b: 15.0631 ± 0.0005 Å
• c: 12.2008 ± 0.0004 Å
• α: 90°
• β: 123.257 ± 0.002°
• γ: 90°
• Cell volume: 1543.75 ± 0.09 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0926
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes