Information card for entry 2241109

Structure parameters

• Chemical name: 4-(2<i>H</i>-1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-1<i>H</i>-pyrazol-5-amine
• Formula: C17 H15 N3 O2
• Calculated formula: C17 H15 N3 O2
• SMILES: O1c2ccc(c3c(n(nc3)c3ccc(C)cc3)N)cc2OC1
• Title of publication: A monoclinic polymorph of 4-(2<i>H</i>-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1<i>H</i>-pyrazol-5-amine
• Authors of publication: Jotani, Mukesh M.; Gajera, Nilesh N.; Patel, Mukesh C.; Sung, Herman H. Y.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1121 - 1124
• a: 13.9652 ± 0.0003 Å
• b: 10.6898 ± 0.0002 Å
• c: 9.8459 ± 0.0002 Å
• α: 90°
• β: 109.844 ± 0.002°
• γ: 90°
• Cell volume: 1382.57 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes