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Information card for entry 7228347
Preview
Coordinates | 7228347.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H27 N5 O |
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Calculated formula | C18 H27 N5 O |
SMILES | C1CNCCCNCCN[C@@H]2CN1[C@@H]1c3c(C(=O)N1C2)cccc3.C1CNCCCNCCN[C@H]2CN1[C@H]1c3c(C(=O)N1C2)cccc3 |
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 | 13.2517 ± 0.0005 Å |
b | 12.3383 ± 0.0004 Å |
c | 12.0306 ± 0.0004 Å |
α | 90° |
β | 114.684 ± 0.001° |
γ | 90° |
Cell volume | 1787.31 ± 0.11 Å3 |
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 | 0.1066 |
Residual factor for significantly intense reflections | 0.0507 |
Weighted residual factors for significantly intense reflections | 0.1009 |
Weighted residual factors for all reflections included in the refinement | 0.118 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
197067 (current) | 2017-05-31 | cif/ Adding structures of 7228346, 7228347, 7228348 via cif-deposit CGI script. |
7228347.cif |
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Users of the data should acknowledge the original authors of the
structural data.