Information card for entry 7159543

Structure parameters

• Formula: C20 H24 N2 O4
• Calculated formula: C20 H24 N2 O4
• SMILES: O1C(=C(O)C(=O)C=C1C)C1(CCCCC1)CC(=O)NNc1ccccc1
• 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: 9.1768 ± 0.0003 Å
• b: 9.47 ± 0.0003 Å
• c: 21.5491 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1872.71 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No