Information card for entry 4029140

Structure parameters

• Formula: C15 H24 N4 O3
• Calculated formula: C15 H24 N4 O3
• SMILES: C1(=O)[C@H](CN2CCN3CCCN4CCN1[C@H]2[C@H]34)CC(=O)OC.C1(=O)[C@@H](CN2CCN3CCCN4CCN1[C@@H]2[C@@H]34)CC(=O)OC
• 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: 13.0853 ± 0.0013 Å
• b: 11.4562 ± 0.0012 Å
• c: 20.7283 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3107.3 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No