Information card for entry 2231849

Structure parameters

• Chemical name: 3-Hydroxy-2-[(2<i>E</i>)-1-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-3-(2-methoxy phenyl)prop-2-en-1-yl]cyclohex-2-en-1-one
• Formula: C22 H24 O5
• Calculated formula: C22 H24 O5
• SMILES: O(C)c1ccccc1/C=C/C(C1=C(O)CCCC1=O)C1C(=O)CCCC=1O
• Title of publication: 3-Hydroxy-2-[(2<i>E</i>)-1-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-yl]cyclohex-2-en-1-one
• Authors of publication: Cha, Joo Hwan; Son, Myung Hee; Min, Sun-Joon; Cho, Yong Seo; Lee, Jae Kyun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2739
• a: 10.7988 ± 0.0008 Å
• b: 12.0509 ± 0.0008 Å
• c: 15.0238 ± 0.001 Å
• α: 90°
• β: 104.536 ± 0.002°
• γ: 90°
• Cell volume: 1892.5 ± 0.2 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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 significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes