Information card for entry 7124794

Structure parameters

• Chemical name: Ethyl (1R*,2R*,5S*,6R*,7S*)-3-benzyl-2-(but-3-en-1-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1^,5]dec-8-ene-6-carboxylate
• Formula: C22 H25 N O4
• Calculated formula: C22 H25 N O4
• Title of publication: A biosynthesis-inspired approach to over twenty diverse natural product-like scaffolds.
• Authors of publication: Firth, James D.; Craven, Philip G. E.; Lilburn, Matthew; Pahl, Axel; Marsden, Stephen P.; Nelson, Adam
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 63
• Pages of publication: 9837 - 9840
• a: 9.8686 ± 0.0009 Å
• b: 23.9445 ± 0.0018 Å
• c: 33.107 ± 0.002 Å
• α: 90°
• β: 90.065 ± 0.008°
• γ: 90°
• Cell volume: 7823.1 ± 1 ų
• Cell temperature: 119.98 ± 0.14 K
• Ambient diffraction temperature: 119.98 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No