Information card for entry 2233458

Structure parameters

• Chemical name: 9-[(<i>E</i>)-2-(2-Methoxyphenyl)ethenyl]-3,4,5,6,7,9-hexahydro-2<i>H</i>- xanthene-1,8-dione
• Formula: C22 H22 O4
• Calculated formula: C22 H22 O4
• SMILES: O1C2=C(C(=O)CCC2)C(C2=C1CCCC2=O)/C=C/c1ccccc1OC
• Title of publication: 9-[(<i>E</i>)-2-(2-Methoxyphenyl)ethenyl]-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione
• Authors of publication: Cha, Joo Hwan; Pae, Ae Nim; Lee, Jae Kyun; Cho, Yong Seo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o454
• a: 8.5396 ± 0.0005 Å
• b: 9.9243 ± 0.0007 Å
• c: 21.9501 ± 0.0013 Å
• α: 90°
• β: 102.546 ± 0.0014°
• γ: 90°
• Cell volume: 1815.8 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes