Information card for entry 1504999

Structure parameters

• Formula: C21 H27 N5
• Calculated formula: C21 H27 N5
• SMILES: C(c1[nH]c2ccccc2n1)N(CCCCN)[C@@H]1CCCc2cccnc12
• Title of publication: AMD070, a CXCR4 Chemokine Receptor Antagonist: Practical Large-Scale Laboratory Synthesis
• Authors of publication: Crawford, Jason B.; Chen, Gang; Gauthier, David; Wilson, Trevor; Carpenter, Bryon; Baird, Ian R.; McEachern, Ernie; Kaller, Alan; Harwig, Curtis; Atsma, Bem; Skerlj, Renato T.; Bridger, Gary J.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2008
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 823
• a: 7.9047 ± 0.0005 Å
• b: 13.4494 ± 0.0008 Å
• c: 18.2343 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1938.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No