Information card for entry 7230739

Structure parameters

• Formula: C13 H11 N O5
• Calculated formula: C13 H11 N O5
• Title of publication: Development of pharmaceutically relevant bio-based intermediates though aldol condensation and Claisen‒Schmidt reactions of dihydrolevoglucosenone (Cyrene®)
• Authors of publication: Hughes, Liam; McElroy, Con R.; Whitwood, Adrian C.; Hunt, Andrew J.
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 19
• Pages of publication: 4423
• a: 8.36693 ± 0.00018 Å
• b: 7.08624 ± 0.00014 Å
• c: 19.5336 ± 0.0004 Å
• α: 90°
• β: 93.2815 ± 0.0018°
• γ: 90°
• Cell volume: 1156.25 ± 0.04 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No