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Information card for entry 1505037
Preview
| Coordinates | 1505037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 9-Nitro-6-(alpha-picolylamino)-7,12-dihydroindolo[3,2-d][1]benzazepine |
|---|---|
| Formula | C22 H17 N5 O2 |
| Calculated formula | C22 H17 N5 O2 |
| SMILES | O=N(=O)c1ccc2[nH]c3c4ccccc4N=C(NCc4ncccc4)Cc3c2c1 |
| 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 | 10.8951 ± 0.001 Å |
| b | 20.05 ± 0.002 Å |
| c | 8.6412 ± 0.0009 Å |
| α | 90° |
| β | 90.16 ± 0.004° |
| γ | 90° |
| Cell volume | 1887.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0679 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1505037.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505037.cif |
| 45294 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505037 via cif-deposit CGI script. |
1505037.cif |
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Users of the data should acknowledge the original authors of the
structural data.