Information card for entry 4022610

Structure parameters

• Common name: (S,S,R)-5h
• Chemical name: (3S,6S,9R)-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](CC2)C(=O)OC)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: 8.856 ± 0.0018 Å
• b: 10.534 ± 0.002 Å
• c: 17.443 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1627.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2408
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 0.676
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No