Information card for entry 2233903

Structure parameters

• Chemical name: (3<i>Z</i>,3'<i>Z</i>)-3,3'-(3,5-Dimethylfuran-2,4-diyl)bis(4-hydroxypent-3-en-2-one)
• Formula: C16 H20 O5
• Calculated formula: C16 H20 O5
• SMILES: o1c(c(c(c1C)/C(=C(O)\C)C(=O)C)C)C(=C(\O)C)\C(=O)C
• Title of publication: (3<i>Z</i>,3'<i>Z</i>)-3,3'-(3,5-Dimethylfuran-2,4-diyl)bis(4-hydroxypent-3-en-2-one)
• Authors of publication: Al-Said, Mansour S.; Ghorab, Mostafa M.; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o847 - o848
• a: 7.2645 ± 0.0002 Å
• b: 8.5771 ± 0.0002 Å
• c: 13.0931 ± 0.0005 Å
• α: 88.384 ± 0.002°
• β: 76.39 ± 0.002°
• γ: 87.814 ± 0.001°
• Cell volume: 792.17 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes