Information card for entry 2242528

Structure parameters

• Chemical name: Diethyl {2,2,2-trichloro-1-[2-(1,3-dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)-4-methylpentanamido]ethyl}phosphonate
• Formula: C20 H26 Cl3 N2 O6 P
• Calculated formula: C20 H26 Cl3 N2 O6 P
• SMILES: P(=O)(OCC)(OCC)[C@H](NC(=O)[C@H](N1C(=O)c2c(C1=O)cccc2)CC(C)C)C(Cl)(Cl)Cl.P(=O)(OCC)(OCC)[C@@H](NC(=O)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(C)C)C(Cl)(Cl)Cl
• Title of publication: Crystal structure of diethyl {2,2,2-trichloro-1-[2-(1,3-dioxo-2,3-dihydro-1<i>H</i>-isoindol-2-yl)-4-methylpentanamido]ethyl}phosphonate
• Authors of publication: Brovarets, V. S.; Golovchenko, O. V.; Rusanov, E. B.; Rusanova, J. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 915 - 917
• a: 8.4601 ± 0.0002 Å
• b: 10.9425 ± 0.0003 Å
• c: 13.5321 ± 0.0004 Å
• α: 78.188 ± 0.002°
• β: 88.644 ± 0.002°
• γ: 75.442 ± 0.002°
• Cell volume: 1186.32 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes