Information card for entry 2230956

Structure parameters

• Chemical name: 3-(4-Methylphenyl)-1-phenyl-3-(4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol- 4-yl)propan-1-one
• Formula: C22 H22 N2 O Se
• Calculated formula: C22 H22 N2 O Se
• SMILES: [se]1nnc2c1CCC[C@H]2[C@H](c1ccc(cc1)C)CC(=O)c1ccccc1.[se]1nnc2c1CCC[C@@H]2[C@@H](c1ccc(cc1)C)CC(=O)c1ccccc1
• Title of publication: 3-(4-Methylphenyl)-1-phenyl-3-(4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl)propan-1-one
• Authors of publication: Muthukumaran, J.; Nishandhini, M.; Chitra, S.; Manisankar, P.; Bhattacharya, Suman; Muthusubramanian, S.; Krishna, R.; Jeyakanthan, J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1660 - o1661
• a: 8.1485 ± 0.0009 Å
• b: 9.7929 ± 0.0009 Å
• c: 12.1234 ± 0.0013 Å
• α: 98.707 ± 0.009°
• β: 96.387 ± 0.009°
• γ: 94.792 ± 0.009°
• Cell volume: 945.36 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes