Information card for entry 7247296

Structure parameters

• Formula: C8 H10 O3
• Calculated formula: C8 H10 O3
• Title of publication: Efficient synthesis of fully renewable, furfural-derived building blocks <i>via</i> formal Diels-Alder cycloaddition of atypical addends.
• Authors of publication: Cioc, Răzvan C; Harsevoort, Eva; Lutz, Martin; Bruijnincx, Pieter C. A.
• Journal of publication: Green chemistry : an international journal and green chemistry resource : GC
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 9689 - 9694
• a: 10.0582 ± 0.0005 Å
• b: 10.1124 ± 0.0006 Å
• c: 7.03 ± 0.0003 Å
• α: 90°
• β: 90.351 ± 0.003°
• γ: 90°
• Cell volume: 715.03 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No