Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506359
Preview
| Coordinates | 1506359.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Doxoform |
|---|---|
| Formula | C57 H58 N2 O22 |
| Calculated formula | C57 H58 N2 O22 |
| SMILES | O1CN(CN2CO[C@H]3[C@@H]2C[C@@H](O[C@H]3C)O[C@H]2C[C@](O)(C(=O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3c(C2=O)c(OC)ccc3)[C@@H]2[C@H]1[C@@H](O[C@@H](O[C@H]1C[C@](O)(C(=O)CO)Cc3c1c(O)c1c(c3O)C(=O)c3c(C1=O)c(OC)ccc3)C2)C |
| Title of publication | Doxazolidine, a proposed active metabolite of doxorubicin that cross-links DNA. |
| Authors of publication | Post, Glen C.; Barthel, Benjamin L.; Burkhart, David J.; Hagadorn, John R.; Koch, Tad H. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2005 |
| Journal volume | 48 |
| Journal issue | 24 |
| Pages of publication | 7648 - 7657 |
| a | 15.6681 ± 0.0003 Å |
| b | 15.6681 ± 0.0003 Å |
| c | 17.4559 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3711.12 ± 0.18 Å3 |
| Cell temperature | 154 ± 2 K |
| Ambient diffraction temperature | 154 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 144 |
| Hermann-Mauguin space group symbol | P 31 |
| Hall space group symbol | P 31 |
| Residual factor for all reflections | 0.1732 |
| Residual factor for significantly intense reflections | 0.1071 |
| Weighted residual factors for significantly intense reflections | 0.2781 |
| Weighted residual factors for all reflections included in the refinement | 0.3144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506359.cif |
| 176729 | 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. |
1506359.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506359.cif |
| 50249 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506359 via cif-deposit CGI script. |
1506359.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.