Information card for entry 2221938

Structure parameters

• Chemical name: 2-Bromo-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-3-one
• Formula: C16 H23 Br O4
• Calculated formula: C16 H23 Br O4
• SMILES: BrC(Cc1cc(c(cc1OC)OC)OC)C(=O)C(C)(C)C
• Title of publication: 2-Bromo-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-3-one
• Authors of publication: Tang, Lin-Lin; Ye, Jiao; Liu, Qi-Xing; Hu, Ai-Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1359
• a: 9.0173 ± 0.0005 Å
• b: 9.2086 ± 0.0005 Å
• c: 11.4217 ± 0.0006 Å
• α: 106.752 ± 0.001°
• β: 106.196 ± 0.001°
• γ: 100.353 ± 0.001°
• Cell volume: 836.51 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes