Information card for entry 4025516

Structure parameters

• Formula: C22 H25 N3 O4 Si
• Calculated formula: C22 H25 N3 O4 Si
• SMILES: O(C)c1c([Si](C)(C)[C@@H]2[C@H]3N4N(C(=O)N(c5ccccc5)C4=O)[C@@H]2C[C@H]3O)cccc1
• 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: 7.746 ± 0.003 Å
• b: 8.817 ± 0.003 Å
• c: 32.078 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2190.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.07
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No