Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501661
Preview
| Coordinates | 1501661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H36 Br4 N2 O7 |
|---|---|
| Calculated formula | C46 H36 Br4 N2 O7 |
| SMILES | C1(=O)C2=C(CO1)Nc1c([C@@H]2c2cc(cc(c2)Br)Br)ccc2ccccc12.C1(=O)C2=C(CO1)Nc1c([C@@H]2c2cc(cc(c2)Br)Br)ccc2ccccc12.C(=O)(C)OCC.O |
| Title of publication | Anticancer properties of an important drug lead podophyllotoxin can be efficiently mimicked by diverse heterocyclic scaffolds accessible via one-step synthesis. |
| Authors of publication | Magedov, Igor V.; Frolova, Liliya; Manpadi, Madhuri; Bhoga, Uma devi; Tang, Hong; Evdokimov, Nikolai M.; George, Olivia; Georgiou, Kathy Hadje; Renner, Steffen; Getlik, Matthäus; Kinnibrugh, Tiffany L.; Fernandes, Manuel A.; Van slambrouck, Severine; Steelant, Wim F. A.; Shuster, Charles B.; Rogelj, Snezna; van Otterlo, Willem A. L.; Kornienko, Alexander |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2011 |
| Journal volume | 54 |
| Journal issue | 12 |
| Pages of publication | 4234 - 4246 |
| a | 8.6598 ± 0.0004 Å |
| b | 21.3183 ± 0.001 Å |
| c | 23.6397 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4364.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| 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. |
1501661.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501661.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501661.cif |
| 35018 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501661 via cif-deposit CGI script. |
1501661.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.