Information card for entry 4303545

Structure parameters

• Common name: Trimethoxy-methyl-acetyl-p-nitrophenyl-dioxaphospholane
• Chemical name: (4RS,5RS)-4-acetyl-4-methyl-5-(4-nitrophenyl)- 2,2,2-trimethoxy-1,3,2-dioxaphospholane
• Formula: C14 H20 N O8 P
• Calculated formula: C14 H20 N O8 P
• SMILES: P1(O[C@@H](c2ccc(N(=O)=O)cc2)[C@@](O1)(C)C(=O)C)(OC)(OC)OC.P1(O[C@H](c2ccc(N(=O)=O)cc2)[C@](O1)(C)C(=O)C)(OC)(OC)OC
• Title of publication: Preparation of an Isocyano-β-diketone via its Metal Complexes, by Use of Metal Ions as Protecting Groups
• Authors of publication: Yixun Zhang; Andrew W. Maverick
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10512 - 10518
• a: 13.383 ± 0.002 Å
• b: 17.884 ± 0.002 Å
• c: 13.509 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3233.3 ± 0.9 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No