Information card for entry 4029142

Structure parameters

• Formula: C14 H24 N4 O2
• Calculated formula: C14 H24 N4 O2
• SMILES: C1(=O)[C@@H](CN2CCN3CCCN4CCN1[C@@H]2[C@@H]34)CCO.C1(=O)[C@H](CN2CCN3CCCN4CCN1[C@H]2[C@H]34)CCO
• 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: 8.0687 ± 0.0005 Å
• b: 16.6793 ± 0.001 Å
• c: 20.4007 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2745.5 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No