Information card for entry 7228346

Structure parameters

• Formula: C27 H53 N11 O
• Calculated formula: C27 H53 N11 O
• SMILES: C1CCNCCNC[C@H]2CN[C@@H](c3cccc([C@@H]4NC[C@@H]5CNCCNCCCNCCN45)n3)N2CCN1.O.C1CCNCCNC[C@@H]2CN[C@H](c3cccc([C@H]4NC[C@H]5CNCCNCCCNCCN45)n3)N2CCN1.O
• 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: 11.4773 ± 0.0005 Å
• b: 14.9989 ± 0.0004 Å
• c: 21.0082 ± 0.0007 Å
• α: 90°
• β: 123.022 ± 0.002°
• γ: 90°
• Cell volume: 3032.3 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No