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Information card for entry 1505038
Preview
| Coordinates | 1505038.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]chlororuthenium(II) chloride acetone solvate |
|---|---|
| Formula | C35 H36 Cl2 N4 O2 Ru |
| Calculated formula | C35 H36 Cl2 N4 O2 Ru |
| SMILES | [Ru]123456(Cl)([N](c7ccc8[nH]c9c%10ccccc%10NC(=O)Cc9c8c7)=Cc7[n]1cccc7)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C.[Cl-].O=C(C)C |
| 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 | 9.872 ± 0.002 Å |
| b | 9.6208 ± 0.0019 Å |
| c | 17.434 ± 0.004 Å |
| α | 90° |
| β | 104.05 ± 0.03° |
| γ | 90° |
| Cell volume | 1606.3 ± 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1325 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| 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. |
1505038.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505038.cif |
| 45295 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505038 via cif-deposit CGI script. |
1505038.cif |
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