Information card for entry 7204607

Structure parameters

• Formula: C23 H30 O5
• Calculated formula: C23 H30 O5
• SMILES: O.C1(CCCCC1)(c1ccc(O)cc1)c1ccc(O)cc1.O=C(/C=C(O)/C)C
• Title of publication: Easy isolation of the enol form of acetylacetone as an inclusion complex with host compounds
• Authors of publication: Urbanczyk-Lipkowska, Zofia; Yoshizawa, Kazuhiro; Toyota, Shinji; Toda, Fumio
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 22
• Pages of publication: 114 - 116
• a: 6.2565 ± 0.0006 Å
• b: 10.8094 ± 0.0005 Å
• c: 17.2183 ± 0.0016 Å
• α: 106.78 ± 0.006°
• β: 93.498 ± 0.006°
• γ: 102.78 ± 0.006°
• Cell volume: 1077.49 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0665
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.2191
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.362
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No