Information card for entry 4025389

Structure parameters

• Formula: C44 H50 N4 O10 Se2
• Calculated formula: C44 H50 N4 O10 Se2
• SMILES: [Se]([Se][C@H]([C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OC)C)[C@H]([C@@H](C(=O)OC)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
• Title of publication: Synthesis of Unnatural Selenocystines and β-Aminodiselenides via Regioselective Ring-Opening of Sulfamidates Using a Sequential, One-Pot, Multistep Strategy
• Authors of publication: Nasir Baig Rashid Baig; R. N. Chandrakala; V. Sai Sudhir; Srinivasan Chandrasekaran
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2910 - 2921
• a: 13.3 ± 0.0004 Å
• b: 16.5434 ± 0.0005 Å
• c: 20.936 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4606.5 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 0.729
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No