Information card for entry 7248282

Structure parameters

• Common name: ETHYL MALTOL
• Chemical name: 2ETHYL 3HYDROXY4PYRANONE
• Formula: C7 H8 O3
• Calculated formula: C7 H8 O3
• SMILES: O1C(=C(O)C(=O)C=C1)CC
• Title of publication: Nucleation control and separation of ethyl maltol polymorphs under different growth conditions through solution crystallization process in selected solvent environments
• Authors of publication: Thirumalaisamy, Anitha; Karuppannan, Srinivasan
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 13
• Pages of publication: 1902 - 1911
• a: 4.8597 ± 0.0007 Å
• b: 6.8797 ± 0.001 Å
• c: 20.17 ± 0.003 Å
• α: 90°
• β: 95.2 ± 0.004°
• γ: 90°
• Cell volume: 671.57 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1785
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No