Information card for entry 2103797

Structure parameters

• Chemical name: trans-2-(alpha-Cumyl)cyclohexyl 2-(1,2-bis(benzyloxy)ethyl)-5-(tri-isopropylsily l)-2,3-dihydro-4H-4-pyridone-1-carboxylate
• Formula: C47 H63 N O6 Si
• Calculated formula: C47 H63 N O6 Si
• SMILES: [Si](C(C)C)(C(C)C)(C(C)C)C1=CN([C@H](CC1=O)[C@H](OCc1ccccc1)C(=O)COCc1ccccc1)C(=O)O[C@H]1CCCC[C@@H]1C(C)(C)c1ccccc1.[Si](C(C)C)(C(C)C)(C(C)C)C1=CN([C@@H](CC1=O)[C@@H](OCc1ccccc1)C(=O)COCc1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1C(C)(C)c1ccccc1
• Title of publication: 22 Space-group changes
• Authors of publication: Clemente, Dore Augusto; Marzotto, Armando
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 43 - 50
• a: 33.99 ± 0.004 Å
• b: 9.5179 ± 0.0013 Å
• c: 29.467 ± 0.004 Å
• α: 90°
• β: 114.65 ± 0.03°
• γ: 90°
• Cell volume: 8664 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No