Information card for entry 4025517

Structure parameters

• Formula: C21 H23 N3 O3 Si
• Calculated formula: C21 H23 N3 O3 Si
• SMILES: [Si](c1ccccc1)([C@@H]1[C@H]2N3N([C@@H]1C[C@@H]2O)C(=O)N(C3=O)c1ccccc1)(C)C.[Si](c1ccccc1)([C@H]1[C@@H]2N3N([C@H]1C[C@H]2O)C(=O)N(C3=O)c1ccccc1)(C)C
• Title of publication: On the [3 + 2] Annulation of Cyclic Allylsilanes with N-Phenyltriazolinedione: An Enantio- and Diastereoselective Synthesis of cis-1,3-Diaminocyclitols
• Authors of publication: Raudra T. Dey; Tarun K. Sarkar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4521 - 4529
• a: 6.7601 ± 0.0006 Å
• b: 14.6016 ± 0.0013 Å
• c: 20.2612 ± 0.0018 Å
• α: 90°
• β: 93.512 ± 0.003°
• γ: 90°
• Cell volume: 1996.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1403
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No