Information card for entry 1504110

Structure parameters

• Formula: C22 H50 N8 O16
• Calculated formula: C22 H50 N8 O16
• SMILES: N1(O)C2(N(O)C3(N(O)C1(C[NH+](C2)C3)C)C)C.N1(O)C2(N(O)C3(N(O)C1(C[NH+](C2)C3)C)C)C.[O-]C(=O)[C@H](O)[C@@H](O)C(=O)[O-].O.O.O.O
• Title of publication: Unusual intramolecular cyclization of tris(beta-oximinoalkyl)amines. the first synthesis of 1,4,6,10-tetraazaadamantanes.
• Authors of publication: Semakin, Artem N.; Sukhorukov, Alexey Yu; Lesiv, Alexey V.; Ioffe, Sema L.; Lyssenko, Konstantin A.; Nelyubina, Yulia V.; Tartakovsky, Vladimir A.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4072 - 4075
• a: 8.0368 ± 0.0006 Å
• b: 16.0616 ± 0.0011 Å
• c: 11.7596 ± 0.0008 Å
• α: 90°
• β: 100.562 ± 0.006°
• γ: 90°
• Cell volume: 1492.26 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1183
• 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