Information card for entry 1556034

Structure parameters

• Formula: C24 H24 N2 O3 Se
• Calculated formula: C24 H24 N2 O3 Se
• SMILES: O=C1N(C2CCCCC2)[Se]C(=C1Nc1ccccc1C(=O)C)C(=O)c1ccccc1
• Title of publication: Oxidative Deaminations and Deisatinylations of Ugi-Azide and Ugi-3CR Products: A Two-Step MCR-Oxidation Protocol toward Functionalized α-Ketoamides and α-Ketotetrazoles.
• Authors of publication: Foley, Christopher; Shaw, Arthur; Hulme, Christopher
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2238 - 2241
• a: 9.4838 ± 0.0003 Å
• b: 10.5004 ± 0.0004 Å
• c: 21.1264 ± 0.0007 Å
• α: 90°
• β: 90.868 ± 0.002°
• γ: 90°
• Cell volume: 2103.6 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0529
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No