Information card for entry 4029629

Structure parameters

• Formula: C14 H23 Br N4 O
• Calculated formula: C14 H23 Br N4 O
• SMILES: [Br-].C12C[N+]3(CC(N1)NC(C3)N2)Cc1ccccc1.OC
• Title of publication: Urotropine isomer (1,4,6,10-tetraazaadamantane): synthesis, structure, and chemistry.
• Authors of publication: Semakin, Artem N.; Sukhorukov, Alexey Yu; Nelyubina, Yulia V.; Khomutova, Yulia A.; Ioffe, Sema L.; Tartakovsky, Vladimir A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 13
• Pages of publication: 6079 - 6086
• a: 8.7493 ± 0.0012 Å
• b: 9.6705 ± 0.0014 Å
• c: 10.0013 ± 0.0014 Å
• α: 81.549 ± 0.002°
• β: 65.834 ± 0.002°
• γ: 75.133 ± 0.002°
• Cell volume: 745.36 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No