Information card for entry 4027065

Structure parameters

• Formula: C13 H17 N O2 Se
• Calculated formula: C13 H17 N O2 Se
• SMILES: [Se]=C(NC(C(C)C)C(=O)OC)c1ccccc1
• Title of publication: Synthesis of Selenoxo Peptides and Oligoselenoxo Peptides Employing LiAlHSeH
• Authors of publication: T. M. Vishwanatha; N. Narendra; Basab Chattopadhyay; Monika Mukherjee; Vommina V. Sureshbabu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2689 - 2702
• a: 8.872 ± 0.002 Å
• b: 9.192 ± 0.0019 Å
• c: 10.178 ± 0.002 Å
• α: 103.813 ± 0.011°
• β: 110.457 ± 0.012°
• γ: 105.347 ± 0.011°
• Cell volume: 697.7 ± 0.3 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: 0.2728
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No