Information card for entry 1508868

Structure parameters

• Formula: C29 H29 N O6
• Calculated formula: C29 H29 N O6
• SMILES: O1N2O[C@@H](C[C@@H](c3ccccc3)[C@@H]2C(C(=O)OC)(C[C@H]1c1ccccc1)C(=O)OC)c1ccccc1.O1N2O[C@H](C[C@H](c3ccccc3)[C@H]2C(C(=O)OC)(C[C@@H]1c1ccccc1)C(=O)OC)c1ccccc1
• 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: 9.4038 ± 0.0004 Å
• b: 10.7199 ± 0.0005 Å
• c: 24.4225 ± 0.0011 Å
• α: 90°
• β: 99.093 ± 0.001°
• γ: 90°
• Cell volume: 2431.04 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No