Information card for entry 1503253

Structure parameters

• Formula: C18 H13 N O Se
• Calculated formula: C18 H13 N O Se
• SMILES: [Se]1c2cc3c(cccc3)cc2C(=O)N1Cc1ccccc1
• Title of publication: Cu-catalyzed efficient synthetic methodology for ebselen and related Se-N heterocycles.
• Authors of publication: Balkrishna, Shah Jaimin; Bhakuni, Bhagat Singh; Chopra, Deepak; Kumar, Sangit
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 5394 - 5397
• a: 12.3938 ± 0.0003 Å
• b: 18.8824 ± 0.0005 Å
• c: 5.9739 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1398.04 ± 0.07 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No