Information card for entry 1508867

Structure parameters

• Formula: C25 H28 Cl N O6
• Calculated formula: C25 H28 Cl N O6
• SMILES: Clc1ccc([C@H]2[C@H]3N(OC(C2)(C)C)O[C@@H](CC3(C(=O)OC)C(=O)OC)c2ccccc2)cc1.Clc1ccc([C@@H]2[C@@H]3N(OC(C2)(C)C)O[C@H](CC3(C(=O)OC)C(=O)OC)c2ccccc2)cc1
• Title of publication: Six-membered cyclic nitronates as 1,3-dipoles in formal [3 + 3]-cycloaddition with donor-acceptor cyclopropanes. Synthesis of new type of bicyclic nitrosoacetals.
• Authors of publication: Gorbacheva, Evgenia O.; Tabolin, Andrey A.; Novikov, Roman A.; Khomutova, Yulia A.; Nelyubina, Yulia V.; Tomilov, Yury V.; Ioffe, Sema L.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 350 - 353
• a: 13.871 ± 0.003 Å
• b: 11.664 ± 0.002 Å
• c: 15.1202 ± 0.0012 Å
• α: 90°
• β: 92.72 ± 0.006°
• γ: 90°
• Cell volume: 2443.6 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No