Information card for entry 2217638

Structure parameters

• Chemical name: 2-(4-Amino-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-3- ylmethyl)isoindoline-1,3-dione
• Formula: C11 H9 N5 O2 S
• Calculated formula: C11 H9 N5 O2 S
• SMILES: S=C1N(N)C(=NN1)CN1C(=O)c2ccccc2C1=O
• Title of publication: 2-(4-Amino-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-3-ylmethyl)isoindoline-1,3-dione
• Authors of publication: Yunus, Uzma; Tahir, Mohammad Kalim; Bhatti, Moazzam Hussain; Yousaf, Naveeda; Helliwell, Madeleine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o476 - o477
• a: 5.1961 ± 0.0011 Å
• b: 19.952 ± 0.004 Å
• c: 11.336 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1175.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes