Information card for entry 7228348

Structure parameters

• Formula: C28 H54 N10 O
• Calculated formula: C28 H54 N10 O
• SMILES: O.N12CCNCCCNCCNC[C@H]1CN[C@H]2c1cccc(c1)[C@@H]1NC[C@H]2N1CCNCCCNCCNC2.O.N12CCNCCCNCCNC[C@@H]1CN[C@@H]2c1cccc(c1)[C@H]1NC[C@@H]2N1CCNCCCNCCNC2
• Title of publication: Straightforward synthesis of bis-tetraazacycloalkanes: towards new potential CXCR4 antagonists?
• Authors of publication: Sok, Nicolas; Baglin, Isabelle; Basset, Christelle; Fakkor, Fatima; Kohli, Evelyne; Rousselin, Yoann; Bernhard, Claire; Boschetti, Frédéric; Goze, Christine; Denat, Franck
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 45
• Pages of publication: 28291
• a: 11.4792 ± 0.0003 Å
• b: 15.0992 ± 0.0004 Å
• c: 17.6024 ± 0.0004 Å
• α: 90°
• β: 90.372 ± 0.001°
• γ: 90°
• Cell volume: 3050.9 ± 0.13 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 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: 0.1043
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No