Information card for entry 7159541

Structure parameters

• Formula: C19 H23 N5 O5
• Calculated formula: C19 H23 N5 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: 19.5566 ± 0.0002 Å
• b: 9.6517 ± 0.0001 Å
• c: 21.0321 ± 0.0002 Å
• α: 90°
• β: 95.94 ± 0.001°
• γ: 90°
• Cell volume: 3948.59 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.285
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No