Information card for entry 8101867

Structure parameters

• Chemical name: 4-hydroxy-6-propenyl-5,6-dihydro-pyran-2-one
• Formula: C8 H10 O3
• Calculated formula: C8 H10 O3
• SMILES: O1C(=O)C=C(O)CC1/C=C/C
• Title of publication: Crystal structure of 4-hydroxy-6-propenyl-5,6-dihydro-pyran-2-one, C~8~H~10~O~3~
• Authors of publication: Souza, L. C.; Imbroisi, D. O.; De Simone, C. A.; Pereira, M. A.; Malta, V. R. S.; Oliveira, J. F. T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 4
• Pages of publication: 573 - 574
• a: 5.164 ± 0.0002 Å
• b: 19.979 ± 0.001 Å
• c: 7.584 ± 0.0004 Å
• α: 90°
• β: 104.54 ± 0.002°
• γ: 90°
• Cell volume: 757.39 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0709
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No