Information card for entry 7124792

Structure parameters

• Chemical name: Ethyl (1R*,2R*,5S*,6R*,7S*)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2-(prop-2-en-1-yl)-10-oxa-3-azatricyclo[5.2.1.0^1^,5]dec-8-ene-6-carboxylate
• Formula: C21 H23 N O4
• Calculated formula: C21 H23 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: 22.8332 ± 0.0004 Å
• b: 9.84289 ± 0.00014 Å
• c: 16.7747 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3770.02 ± 0.11 ų
• Cell temperature: 120 ± 0.12 K
• Ambient diffraction temperature: 120 ± 0.12 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No