Information card for entry 4023442

Structure parameters

• Formula: C10 H12 N2 O3 Se
• Calculated formula: C10 H12 N2 O3 Se
• SMILES: [Se]1[C@@H](N2C(=O)NC(=O)C(=C2)C)C=C[C@H]1CO
• Title of publication: Stereoselective Synthesis and Conformational Study of Novel 2',3'-Didehydro-2',3'-dideoxy-4'-selenonucleosides
• Authors of publication: Dilip K. Tosh; Won Jun Choi; Hea Ok Kim; Yoonji Lee; Shantanu Pal; Xiyan Hou; Jungwon Choi; Sun Choi; Lak Shin Jeong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4259 - 4262
• a: 8.083 ± 0.0004 Å
• b: 9.186 ± 0.0004 Å
• c: 14.877 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1104.62 ± 0.09 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 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: 0.0709
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No