Information card for entry 2231094

Structure parameters

• Chemical name: 1-(2-Naphthyl)-3-phenyl-3-(4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol- 4-yl)propan-1-one
• Formula: C25 H22 N2 O Se
• Calculated formula: C25 H22 N2 O Se
• SMILES: [se]1nnc2c1CCC[C@H]2[C@H](c1ccccc1)CC(=O)c1cc2c(cc1)cccc2.[se]1nnc2c1CCC[C@@H]2[C@@H](c1ccccc1)CC(=O)c1cc2c(cc1)cccc2
• Title of publication: 1-(2-Naphthyl)-3-phenyl-3-(4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl)propan-1-one
• Authors of publication: Muthukumaran, J.; Nachiappan, 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: 8
• Pages of publication: o2010 - o2011
• a: 8.06 ± 0.0004 Å
• b: 10.1215 ± 0.0005 Å
• c: 13.0827 ± 0.0006 Å
• α: 81.479 ± 0.004°
• β: 76.478 ± 0.004°
• γ: 82.087 ± 0.004°
• Cell volume: 1020.33 ± 0.09 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: 0.0564
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes