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Information card for entry 1505044
Preview
| Coordinates | 1505044.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (hapto^6^-p-Cymene){9-nitro-6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chlororuthenium(II) chloride diethanol water solvate |
|---|---|
| Formula | C36 H45 Cl2 N5 O5 Ru |
| Calculated formula | C36 H45 Cl2 N5 O5 Ru |
| SMILES | [Ru]123456(Cl)([N](=C7Nc8c(c9[nH]c%10ccc(N(=O)=O)cc%10c9C7)cccc8)Cc7[n]1cccc7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.O.OCC.OCC.[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 | 10.771 ± 0.002 Å |
| b | 25.04 ± 0.005 Å |
| c | 13.238 ± 0.003 Å |
| α | 90° |
| β | 91.84 ± 0.03° |
| γ | 90° |
| Cell volume | 3568.5 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
1505044.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505044.cif |
| 45301 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505044 via cif-deposit CGI script. |
1505044.cif |
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