Information card for entry 2214431

Structure parameters

• Chemical name: (2E,6E)-2,6-Bis(3-bromo-4-hydroxy-5-methoxybenzylidene)cyclohexanone
• Formula: C22 H20 Br2 O5
• Calculated formula: C22 H20 Br2 O5
• SMILES: Brc1c(c(cc(c1)/C=C\1C(=O)/C(=C/c2cc(c(c(Br)c2)O)OC)CCC1)OC)O
• Title of publication: (2<i>E</i>,6<i>E</i>)-2,6-Bis(3-bromo-4-hydroxy-5-methoxybenzylidene)cyclohexanone
• Authors of publication: Zhi-Yun Du; Bao-Hua Huang; Kun Zhang; Yan-Xiong Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3216 - o3216
• a: 7.555 ± 0.0011 Å
• b: 14.938 ± 0.002 Å
• c: 17.763 ± 0.003 Å
• α: 90°
• β: 95.201 ± 0.003°
• γ: 90°
• Cell volume: 1996.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0908
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes