Information card for entry 2228576

Structure parameters

• Chemical name: dicyclohexylaminium (<i>S</i>)-2-(1,3-dioxoisoindolin-2-yl)-3-(1<i>H</i>-indol-3-yl)propanoate dimethylformamide solvate monohydrate
• Formula: C34 H46 N4 O6
• Calculated formula: C34 H46 N4 O6
• Title of publication: The dicyclohexylamine salt of RG108 (<i>N</i>-phthalyl-<small>L</small>-tryptophan), a potential epigenetic modulator
• Authors of publication: Braun, Julie; Boittiaux, Irving; Tilborg, Anaelle; Lambert, Didier; Wouters, Johan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3175 - o3176
• a: 9.0884 ± 0.0001 Å
• b: 15.0206 ± 0.0003 Å
• c: 24.4749 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3341.15 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes