Information card for entry 7159539

Structure parameters

• Formula: C22 H22 N4 O5
• Calculated formula: C22 H22 N4 O5
• SMILES: O=C1N(N=C2Nc3c(N12)cccc3)C1=CC2(C3OC(=CC(=O)C=3O1)C)CCCCC2.O
• 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: 8.2694 ± 0.00012 Å
• b: 11.01204 ± 0.00019 Å
• c: 12.41759 ± 0.00017 Å
• α: 66.2311 ± 0.0015°
• β: 74.671 ± 0.0013°
• γ: 76.7962 ± 0.0014°
• Cell volume: 988.49 ± 0.03 ų
• Cell temperature: 99.95 ± 0.16 K
• Ambient diffraction temperature: 99.95 ± 0.16 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No