Information card for entry 7159544

Structure parameters

• Formula: C19 H20 N2 O4
• Calculated formula: C19 H20 N2 O4
• SMILES: O=C1N(Nc2ccccc2)C(=C2\OC(=O)C=C2O)\C2(C1)CCCCC2
• 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: 9.8084 ± 0.0001 Å
• b: 14.3535 ± 0.0001 Å
• c: 12.2463 ± 0.0001 Å
• α: 90°
• β: 108.403 ± 0.001°
• γ: 90°
• Cell volume: 1635.92 ± 0.03 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: 0.0377
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No