Information card for entry 1504109

Structure parameters

• Formula: C18 H2 Br N4 O2
• Calculated formula: C16 H29 Br N4 O5
• SMILES: [Br-].[N+]12(CC3(N(O)C(N(O)C(N3O)(C2)C)(C1)C)C)Cc1ccccc1.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: 7.816 ± 0.0016 Å
• b: 19.39 ± 0.004 Å
• c: 12.728 ± 0.003 Å
• α: 90°
• β: 91.5 ± 0.03°
• γ: 90°
• Cell volume: 1928.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No