Information card for entry 4024369

Structure parameters

• Formula: C20 H30 Cl2 N4 O4 S Si
• Calculated formula: C20 H30 Cl2 N4 O4 S Si
• SMILES: ClCCl.S(=O)(=O)(N1Cc2n(nnc2)C[C@@H]([C@H]1c1ccccc1)C(=O)OC)CC[Si](C)(C)C.ClCCl.S(=O)(=O)(N1Cc2n(nnc2)C[C@H]([C@@H]1c1ccccc1)C(=O)OC)CC[Si](C)(C)C
• Title of publication: Selective [3 + 2] Huisgen Cycloaddition. Synthesis of Trans-Disubstituted Triazolodiazepines from Aza-Baylis-Hillman Adducts
• Authors of publication: Valérie Declerck; Loic Toupet; Jean Martinez; Frédéric Lamaty
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2004 - 2007
• a: 8.632 ± 0.001 Å
• b: 14.784 ± 0.003 Å
• c: 21.883 ± 0.005 Å
• α: 74.74 ± 0.02°
• β: 80.49 ± 0.02°
• γ: 74.47 ± 0.02°
• Cell volume: 2582.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.172
• Residual factor for significantly intense reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.3528
• Weighted residual factors for all reflections included in the refinement: 0.3702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No