Information card for entry 7159540

Structure parameters

• Formula: C21 H22 N2 O5
• Calculated formula: C21 H22 N2 O5
• Title of publication: 1,1'-Carbonyldiimidazole-mediated transformation of allomaltol containing hydrazides into substituted 3-acetyltetronic acids.
• Authors of publication: Komogortsev, Andrey N.; Lichitskii, Boris V.; Melekhina, Valeriya G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 35
• Pages of publication: 7224 - 7230
• a: 11.6926 ± 0.0001 Å
• b: 11.7439 ± 0.0001 Å
• c: 13.5914 ± 0.0001 Å
• α: 90°
• β: 97.317 ± 0.001°
• γ: 90°
• Cell volume: 1851.13 ± 0.03 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No