Information card for entry 2244191

Structure parameters

• Chemical name: 2-{5-(Bromomethyl)-3-[(1,3-dioxoisoindolin-2-yl)methyl]-2,4,6-triethylbenzyl}isoindoline-1,3-dione
• Formula: C31 H29 Br N2 O4
• Calculated formula: C31 H29 Br N2 O4
• SMILES: BrCc1c(c(c(c(c1CC)CN1C(=O)c2ccccc2C1=O)CC)CN1C(=O)c2ccccc2C1=O)CC
• Title of publication: Crystal structures of 2-[3,5-bis(bromomethyl)-2,4,6-triethylbenzyl]isoindoline-1,3-dione and 2-{5-(bromomethyl)-3-[(1,3-dioxoisoindolin-2-yl)methyl]-2,4,6-triethylbenzyl}isoindoline-1,3-dione
• Authors of publication: Stapf, Manuel; Leibiger, Betty; Schwarzer, Anke; Mazik, Monika
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 9
• Pages of publication: 919 - 923
• a: 12.899 ± 0.002 Å
• b: 12.9748 ± 0.0015 Å
• c: 16.763 ± 0.003 Å
• α: 90°
• β: 109.168 ± 0.013°
• γ: 90°
• Cell volume: 2650 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes