Information card for entry 2216257

Structure parameters

• Chemical name: 4-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)phthalazin-1(2<i>H</i>)-one monohydrate
• Formula: C13 H14 N4 O2
• Calculated formula: C13 H14 N4 O2
• SMILES: n1[nH]c(=O)c2c(c1n1nc(cc1C)C)cccc2.O
• Title of publication: 4-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)phthalazin-1(2<i>H</i>)-one monohydrate
• Authors of publication: Zhao Kai; Yin, Xian-Hong; Feng Yu; Zhu Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4618 - o4618
• a: 7.6782 ± 0.0012 Å
• b: 14.844 ± 0.002 Å
• c: 11.2565 ± 0.0016 Å
• α: 90°
• β: 96.348 ± 0.002°
• γ: 90°
• Cell volume: 1275.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes