Information card for entry 4029141

Structure parameters

• Formula: C19 H25 N5 O3
• Calculated formula: C19 H25 N5 O3
• SMILES: C1(=O)[C@@H](CN2CCN3CCCN4CCN1[C@@H]2[C@@H]34)Cc1ccc(cc1)N(=O)=O.C1(=O)[C@H](CN2CCN3CCCN4CCN1[C@H]2[C@H]34)Cc1ccc(cc1)N(=O)=O
• 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: 13.4633 ± 0.0018 Å
• b: 13.1738 ± 0.0015 Å
• c: 10.3885 ± 0.0014 Å
• α: 90°
• β: 94.933 ± 0.011°
• γ: 90°
• Cell volume: 1835.7 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.2508
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No