Information card for entry 7124791

Structure parameters

• Chemical name: Methyl (1R*,2R*,5S*,8S*,9R*,10S*)-7-oxo-5-{[4-(trifluoromethyl)phenyl]methyl}-13-oxa-6-azatetracyclo[8.2.1.0^1^,8.0^2^,6]tridecane-9-carboxylate
• Formula: C21 H22 F3 N O4
• Calculated formula: C21 H22 F3 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: 11.7112 ± 0.0003 Å
• b: 15.2229 ± 0.0004 Å
• c: 22.2156 ± 0.0006 Å
• α: 78.173 ± 0.002°
• β: 76.486 ± 0.002°
• γ: 89.949 ± 0.002°
• Cell volume: 3764.55 ± 0.18 ų
• Cell temperature: 119.99 ± 0.18 K
• Ambient diffraction temperature: 119.99 ± 0.18 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No