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Information card for entry 7155281
Preview
| Coordinates | 7155281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H16 N2 O3 |
|---|---|
| Calculated formula | C20 H16 N2 O3 |
| SMILES | O=C1C(=C(OCC)C(=O)c2c1ccn1c2cnc1C)c1ccccc1 |
| Title of publication | Triggering apoptosis in cancer cells with an analogue of cribrostatin 6 that elevates intracellular ROS. |
| Authors of publication | Asby, D. J.; Radigois, M. G.; Wilson, D. C.; Cuda, F.; Chai, C. L. L.; Chen, A.; Bienemann, A. S.; Light, M. E.; Harrowven, D. C.; Tavassoli, A. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 39 |
| Pages of publication | 9322 - 9330 |
| a | 6.4411 ± 0.0005 Å |
| b | 16.0503 ± 0.0012 Å |
| c | 30.612 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3164.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1353 |
| Residual factor for significantly intense reflections | 0.081 |
| Weighted residual factors for significantly intense reflections | 0.162 |
| Weighted residual factors for all reflections included in the refinement | 0.1865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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 |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155281.cif |
| 188281 | 2016-11-08 | cif/ Updating files of 7155281 Original log message: Adding full bibliography for 7155281.cif. |
7155281.cif |
| 187185 | 2016-10-08 | cif/ Updating files of 7155281 Original log message: Adding full bibliography for 7155281.cif. |
7155281.cif |
| 186590 | 2016-09-16 | cif/ Adding structures of 7155281 via cif-deposit CGI script. |
7155281.cif |
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Users of the data should acknowledge the original authors of the
structural data.