Information card for entry 7222300

Structure parameters

• Formula: C16 H27 Cl N4 O
• Calculated formula: C16 H27 Cl N4 O
• SMILES: C1CN2CCCN3CCN4C(=O)[C@H](CN1[C@@]4([C@]23C)C)CCCl.C1CN2CCCN3CCN4C(=O)[C@@H](CN1[C@]4([C@@]23C)C)CCCl
• 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: 19.2249 ± 0.0008 Å
• b: 13.6646 ± 0.0005 Å
• c: 6.0897 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1599.77 ± 0.1 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No