Information card for entry 2204572

Structure parameters

• Chemical name: 3-Formyl-2-furanboronic acid
• Formula: C5 H5 B O4
• Calculated formula: C5 H5 B O4
• SMILES: B(O)(O)c1occc1C=O
• Title of publication: 3-Formyl-2-furanboronic acid: X-ray and DFT studies
• Authors of publication: Zarychta, Bartosz; Ejsmont, Krzysztof; Bujak, Maciej; Zaleski, Jacek; Sporzyński, Andrzej; Miśkiewicz, Agnieszka; Strutyńska, Agata; Serwatowski, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1925 - o1927
• a: 3.66 ± 0.001 Å
• b: 14.252 ± 0.002 Å
• c: 11.447 ± 0.001 Å
• α: 90°
• β: 98.09 ± 0.01°
• γ: 90°
• Cell volume: 591.16 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes