Information card for entry 4026249

Structure parameters

• Chemical name: (7R,8S)-8-((R)-1-((tert-butyldimethylsilyl)oxy)ethyl) -1-azabicyclo[5.2.0]nonane-9-thione
• Formula: C16 H31 N O S Si
• Calculated formula: C16 H31 N O S Si
• SMILES: [Si](O[C@@H]([C@H]1C(=S)N2[C@@H]1CCCCC2)C)(C(C)(C)C)(C)C
• Title of publication: Ring-Expanded Bicyclic β-Lactams: A Structure-Chiroptical Properties Relationship Investigation by Experiment and Calculations
• Authors of publication: Magdalena Woźnica; Aleksandra Butkiewicz; Aneta Grzywacz; Patrycja Kowalska; Marek Masnyk; Karol Michalak; Roman Luboradzki; Filipp Furche; Holger Kruse; Stefan Grimme; Jadwiga Frelek
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3306 - 3319
• a: 7.2558 ± 0.0002 Å
• b: 11.0858 ± 0.0004 Å
• c: 12.0016 ± 0.0004 Å
• α: 90°
• β: 100.819 ± 0.002°
• γ: 90°
• Cell volume: 948.21 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No