Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505040
Preview
| Coordinates | 1505040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (hapto^6^-p-Cymene)[9-pyridin-kappaN-2-yl-(E)-methylidene)amino-kappaN-7,12- dihydroindolo[3,2-d][1]benzazepin-6(5H)-one]chloroosmium(II) chloride acetone solvate |
|---|---|
| Formula | C35 H36 Cl2 N4 O2 Os |
| Calculated formula | C35 H36 Cl2 N4 O2 Os |
| SMILES | O=C1Nc2ccccc2c2c(C1)c1cc(ccc1[nH]2)[N]1=Cc2[n]([Os]345671(Cl)[cH]1[cH]5[c]7([cH]4[cH]3[c]61C)C(C)C)cccc2.CC(=O)C.[Cl-] |
| Title of publication | Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy. |
| Authors of publication | Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2007 |
| Journal volume | 50 |
| Journal issue | 25 |
| Pages of publication | 6343 - 6355 |
| a | 9.876 ± 0.002 Å |
| b | 9.6263 ± 0.0019 Å |
| c | 17.46 ± 0.004 Å |
| α | 90° |
| β | 104.32 ± 0.03° |
| γ | 90° |
| Cell volume | 1608.3 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0241 |
| Residual factor for significantly intense reflections | 0.0219 |
| Weighted residual factors for significantly intense reflections | 0.0447 |
| Weighted residual factors for all reflections included in the refinement | 0.0453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505040.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505040.cif |
| 45297 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505040 via cif-deposit CGI script. |
1505040.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.