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Information card for entry 4129732
Preview
| Coordinates | 4129732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H26 Cl N3 O |
|---|---|
| Calculated formula | C20 H26 Cl N3 O |
| SMILES | [Cl-].O(c1cc([nH]c1/C=[NH+]/CCCCCC)c1cc2ccccc2[nH]1)C |
| Title of publication | Facilitated Anion Transport Induces Hyperpolarization of the Cell Membrane That Triggers Differentiation and Cell Death in Cancer Stem Cells. |
| Authors of publication | Soto-Cerrato, Vanessa; Manuel-Manresa, Pilar; Hernando, Elsa; Calabuig-Fariñas, Silvia; Martínez-Romero, Alicia; Fernández-Dueñas, Víctor; Sahlholm, Kristoffer; Knöpfel, Thomas; García-Valverde, María; Rodilla, Ananda M.; Jantus-Lewintre, Eloisa; Farràs, Rosa; Ciruela, Francisco; Pérez-Tomás, Ricardo; Quesada, Roberto |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 50 |
| Pages of publication | 15892 - 15898 |
| a | 7.9237 ± 0.0015 Å |
| b | 19.437 ± 0.004 Å |
| c | 25.491 ± 0.005 Å |
| α | 90° |
| β | 96.523 ± 0.003° |
| γ | 90° |
| Cell volume | 3900.5 ± 1.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0878 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.843 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129732.cif |
| 240400 | 2019-11-25 | cif/ Adding structures of 4129732 via cif-deposit CGI script. |
4129732.cif |
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Users of the data should acknowledge the original authors of the
structural data.