Information card for entry 2011502

Structure parameters

• Chemical name: N-Propiolyl-1,2-benzisoselenazol-3(2H)-one
• Formula: C10 H9 N O2 Se
• Calculated formula: C10 H9 N O2 Se
• SMILES: [Se]1N(C(=O)c2c1cccc2)C(=O)CC
• Title of publication: <i>N</i>-Propionyl-1,2-benzisoselenazol-3(2<i>H</i>)-one
• Authors of publication: Peng, Yun Shan; Xu, Han Sheng; Naumov, Pance; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Abdul Razak, Ibrahim; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1386 - 1388
• a: 6.8865 ± 0.0002 Å
• b: 8.084 ± 0.0002 Å
• c: 9.8348 ± 0.0001 Å
• α: 70.542 ± 0.001°
• β: 75.896 ± 0.001°
• γ: 71.249 ± 0.001°
• Cell volume: 483.083 ± 0.019 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes