Information card for entry 2236366

Structure parameters

• Chemical name: 2,2'-[(3-Bromo-4-hydroxy-5-methoxyphenyl)methylidene]bis(3- hydroxy-5,5-dimethylcyclohex-2-en-1-one)
• Formula: C24 H29 Br O6
• Calculated formula: C24 H29 Br O6
• SMILES: CC1(C)CC(C(=C(C1)O)C(C1=C(CC(CC1=O)(C)C)O)c1cc(c(c(c1)OC)O)Br)=O
• Title of publication: 2,2'-[(3-Bromo-4-hydroxy-5-methoxyphenyl)methylidene]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
• Authors of publication: Sughanya, V.; Sureshbabu, N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2875 - o2876
• a: 11.7479 ± 0.0004 Å
• b: 19.3706 ± 0.0006 Å
• c: 11.5958 ± 0.0004 Å
• α: 90°
• β: 118.365 ± 0.001°
• γ: 90°
• Cell volume: 2321.97 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0509
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes