Information card for entry 7230745

Structure parameters

• Formula: C13 H12 O3
• Calculated formula: C13 H12 O3
• 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: 11.11016 ± 0.0001 Å
• b: 9.04172 ± 0.00009 Å
• c: 15.58673 ± 0.00013 Å
• α: 90°
• β: 95.3028 ± 0.0008°
• γ: 90°
• Cell volume: 1559.06 ± 0.02 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No