Information card for entry 2221052

Structure parameters

• Chemical name: 3-[(Methylcarbamoyl)amino]-1<i>H</i>-isoindolium chloride
• Formula: C10 H12 Cl N3 O
• Calculated formula: C10 H12 Cl N3 O
• SMILES: O=C([NH+]=C1NCc2ccccc12)NC.[Cl-]
• Title of publication: 3-[(Methylcarbamoyl)amino]-1<i>H</i>-isoindolium chloride
• Authors of publication: Maliha, Bushra; Tariq, Muhammad Ilyas; Tahir, M. Nawaz; Hussain, Ishtiaq; Siddiqui, Hamid Latif
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o448
• a: 7.1171 ± 0.0005 Å
• b: 7.79 ± 0.0006 Å
• c: 10.3033 ± 0.0008 Å
• α: 89.484 ± 0.003°
• β: 69.997 ± 0.002°
• γ: 74.613 ± 0.004°
• Cell volume: 515.43 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes