Information card for entry 2219211

Structure parameters

• Common name: N-[(3,5-Dimethylpyrazol-1-yl)methyl]phthalimide
• Chemical name: 2-[(3,5-Dimethylpyrazol-1-yl)methyl]isoindole-1,3-dione
• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• SMILES: Cc1nn(c(c1)C)CN1C(=O)c2c(C1=O)cccc2
• Title of publication: <i>N</i>-[(3,5-Dimethylpyrazol-1-yl)methyl]phthalimide
• Authors of publication: Wang, Su-Qing; Jian, Fang-Fang; Liu, Huan-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1733
• a: 12.285 ± 0.002 Å
• b: 8.4576 ± 0.0015 Å
• c: 15.6162 ± 0.0019 Å
• α: 90°
• β: 127.566 ± 0.008°
• γ: 90°
• Cell volume: 1286.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1273
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes