Information card for entry 7222298

Structure parameters

• Formula: C16 H28 N4 O2
• Calculated formula: C16 H28 N4 O2
• SMILES: C1(=O)[C@H](CN2CCN3CCCN4CCN1[C@]2([C@]34C)C)CCO.C1(=O)[C@@H](CN2CCN3CCCN4CCN1[C@@]2([C@@]34C)C)CCO
• Title of publication: A [Two-Steps / One Week] Synthesis of C-Functionalized Homocyclens and Cyclams. Application to the Preparation of Conjugable BCAs without Chelating Properties Alteration
• Authors of publication: Camus, Nathalie; Halme, Zakaria; Nathalie, Le Bris; Bernard, Hélène; Beyler, Maryline; Platas-Iglesias, Carlos; Tripier, Raphael
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 5.9879 ± 0.0005 Å
• b: 19.2936 ± 0.0013 Å
• c: 13.5403 ± 0.0009 Å
• α: 90°
• β: 90.795 ± 0.007°
• γ: 90°
• Cell volume: 1564.1 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1647
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0903
• 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