Information card for entry 7227169

Structure parameters

• Chemical name: 5-methyl-6,9-dioxobicyclo[3.3.1]nonan-2-yl 3,5-dinitrobenzoate
• Formula: C17 H16 N2 O8
• Calculated formula: C17 H16 N2 O8
• SMILES: c1c(cc(cc1C(=O)O[C@@H]1[C@@H]2C(=O)[C@](C)(CC1)C(=O)CC2)N(=O)=O)N(=O)=O.c1c(cc(cc1C(=O)O[C@H]1[C@H]2C(=O)[C@@](C)(CC1)C(=O)CC2)N(=O)=O)N(=O)=O
• Title of publication: Domino Michael-Aldol Annulations for the Stereocontrolled Synthesis of Bicyclo[3.3.1]nonane and Bicyclo[3.2.1]octane Derivatives
• Authors of publication: Marson, C. M.; Richard, Jean-Alexandre; Promontorio, Rossella
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.6964 ± 0.0011 Å
• b: 25.365 ± 0.003 Å
• c: 6.2244 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1688.8 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No