Information card for entry 2228258

Structure parameters

• Chemical name: <i>N</i>-Carbamothioylamino-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboximide
• Formula: C9 H9 N3 O3 S
• Calculated formula: C9 H9 N3 O3 S
• SMILES: S=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2C=C1)N
• Title of publication: <i>N</i>-Carbamothioylamino-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboximide
• Authors of publication: Li, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3327
• a: 8.3978 ± 0.0008 Å
• b: 8.9032 ± 0.0009 Å
• c: 13.593 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1016.31 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes