Information card for entry 2209570

Structure parameters

• Chemical name: (2R*,3R*,4R*)-tert-Butyl 2-(diethoxyphosphoryl)-4-nitro-3-(4-nitrophenyl)pentanoate
• Formula: C19 H29 N2 O9 P
• Calculated formula: C19 H29 N2 O9 P
• SMILES: P(=O)(OCC)(OCC)[C@@H](C(=O)OC(C)(C)C)[C@@H]([C@H](N(=O)=O)C)c1ccc(N(=O)=O)cc1.P(=O)(OCC)(OCC)[C@H](C(=O)OC(C)(C)C)[C@H]([C@@H](N(=O)=O)C)c1ccc(N(=O)=O)cc1
• Title of publication: (2<i>R</i>*,3<i>R</i>*,4<i>R</i>*)-<i>tert</i>-Butyl 2-(diethoxyphosphoryl)-4-nitro-3-(4-nitrophenyl)pentanoate
• Authors of publication: Krawczyk, Henryk; Albrecht Łukasz; Wojciechowski, Jakub; Wolf, Wojciech M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2743 - o2745
• a: 12.3654 ± 0.0004 Å
• b: 9.7216 ± 0.0003 Å
• c: 20.4966 ± 0.0007 Å
• α: 90°
• β: 105.814 ± 0.002°
• γ: 90°
• Cell volume: 2370.67 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes