Information card for entry 7153621

Structure parameters

• Formula: C15 H13 N O Se
• Calculated formula: C15 H13 N O Se
• SMILES: [Se]1N(C(=O)c2c1c(C)ccc2)Cc1ccccc1
• Title of publication: An ebselen like catalyst with enhanced GPx activity via a selenol intermediate.
• Authors of publication: Balkrishna, Shah Jaimin; Kumar, Shailesh; Azad, Gajendra Kumar; Bhakuni, Bhagat Singh; Panini, Piyush; Ahalawat, Navjeet; Tomar, Raghuvir Singh; Detty, Michael R.; Kumar, Sangit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1215 - 1219
• a: 10.4368 ± 0.0002 Å
• b: 10.9926 ± 0.0002 Å
• c: 11.5312 ± 0.0002 Å
• α: 90°
• β: 102.807 ± 0.001°
• γ: 90°
• Cell volume: 1290.03 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No