Information card for entry 2007380

Structure parameters

• Chemical name: dimethyl 2-((1S)-1-((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-2- nitropropyl) malonate
• Formula: C14 H23 N O8
• Calculated formula: C14 H23 N O8
• SMILES: N(=O)(=O)C([C@H](C(C(=O)OC)C(=O)OC)[C@@H]1OC(OC1)(C)C)(C)C
• Title of publication: Three Intermediates in the Synthesis of Chrysanthemic Acid
• Authors of publication: Baudoux, Guy; Norberg, Bernadette; Provins, Laurent; Froidbize, Alexandre; Krief, Alain; Evrard, Guy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 834 - 837
• a: 8.003 ± 0.005 Å
• b: 11.253 ± 0.005 Å
• c: 18.461 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1662.6 ± 1.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No