Information card for entry 4022609

Structure parameters

• Common name: (R,R,S)-5h
• Chemical name: (3R,6R,9S)-1-Aza-3-tert-butoxycarbonylamino-9-methoxycarbonyl- 5-oxa-2-oxobicyclo[4.3.0]nonane.
• Formula: C14 H22 N2 O6
• Calculated formula: C14 H22 N2 O6
• SMILES: O1[C@H]2N([C@H](C(=O)OC)CC2)C(=O)[C@H](NC(=O)OC(C)(C)C)C1
• Title of publication: Highly Efficient Synthesis of Azabicyclo[x.y.0]alkane Amino Acids and Congeners by Means of Rh-Catalyzed Cyclohydrocarbonylation
• Authors of publication: Wen-Hua Chiou; Nobihiro Mizutani; Iwao Ojima
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1871 - 1882
• a: 9.474 ± 0.004 Å
• b: 11.504 ± 0.005 Å
• c: 16.118 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1756.8 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.3102
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.678
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No