Information card for entry 1545394

Structure parameters

• Formula: C17 H22 N2 O7
• Calculated formula: C17 H22 N2 O7
• SMILES: C1(C[C@@H]1CC[C@@](COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)(C)O)(C)C
• Title of publication: Synthesis of (+)-Greek Tobacco Lactone via a Diastereoablative Epoxidation and a Selenium-Catalyzed Oxidative Cyclization.
• Authors of publication: Leisering, Stefan; Riaño, Iker; Depken, Christian; Gross, Leona J.; Weber, Manuela; Lentz, Dieter; Zimmer, Reinhold; Stark, Christian B. W.; Breder, Alexander; Christmann, Mathias
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1478 - 1481
• a: 10.7132 ± 0.0006 Å
• b: 5.9764 ± 0.0003 Å
• c: 28.5202 ± 0.0017 Å
• α: 90°
• β: 93.062 ± 0.004°
• γ: 90°
• Cell volume: 1823.44 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No