Information card for entry 4029145

Structure parameters

• Formula: C19 H33 Br N4 O2
• Calculated formula: C19 H33 Br N4 O2
• SMILES: C1CNC(=O)C(CNCC[NH2+]CCCN1Cc1ccccc1)CCO.[Br-]
• Title of publication: Full Control of the Regiospecific N-Functionalization of C-Functionalized Cyclam Bisaminal Derivatives and Application to the Synthesis of their TETA, TE2A, and CB-TE2A Analogues.
• Authors of publication: Camus, Nathalie; Halime, Zakaria; Le Bris, Nathalie; Bernard, Hélène; Platas-Iglesias, Carlos; Tripier, Raphaël
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 1885 - 1899
• a: 7.0723 ± 0.0002 Å
• b: 9.7167 ± 0.0003 Å
• c: 30.2173 ± 0.0012 Å
• α: 90°
• β: 97.09 ± 0.004°
• γ: 90°
• Cell volume: 2060.64 ± 0.12 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No