Information card for entry 7159851

Structure parameters

• Formula: C36 H54 N8 O4
• Calculated formula: C36 H54 N8 O4
• SMILES: O=C1N2CCN3CCCN4CCN(C[C@H]1Cc1cccc(c1)C[C@H]1C(=O)N5CCN6CCCN7CCN(C1)[C@H]5[C@H]67)[C@H]2[C@H]34.O=C(OCC)C.O=C1N2CCN3CCCN4CCN(C[C@@H]1Cc1cccc(c1)C[C@@H]1C(=O)N5CCN6CCCN7CCN(C1)[C@@H]5[C@@H]67)[C@@H]2[C@@H]34.O=C(OCC)C
• Title of publication: Selective synthesis of an elusive <i>C</i>-functional bis-cyclam and study of its inhibition of the CXCR4 chemokine receptor.
• Authors of publication: Le Roy, Marie M.; Claes, Sandra; Saffon-Merceron, Nathalie; Schols, Dominique; Troadec, Thibault; Tripier, Raphaël
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 15
• Pages of publication: 3059 - 3067
• a: 10.1829 ± 0.0008 Å
• b: 13.8753 ± 0.001 Å
• c: 14.2627 ± 0.001 Å
• α: 63.913 ± 0.002°
• β: 89.426 ± 0.002°
• γ: 73.285 ± 0.002°
• Cell volume: 1717.5 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1323
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.2686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No