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Information card for entry 1503455
Preview
| Coordinates | 1503455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H16 Br N3 O2 S |
|---|---|
| Calculated formula | C12 H16 Br N3 O2 S |
| SMILES | c1(c(ccc(c1)CC(=N\N)/C(=O)NCCSC)O)Br |
| Title of publication | Defining the Mechanism of Action and Enzymatic Selectivity of Psammaplin A against Its Epigenetic Targets. |
| Authors of publication | Baud, Matthias G. J.; Leiser, Thomas; Haus, Patricia; Samlal, Sharon; Wong, Ai Ching; Wood, Robert J.; Petrucci, Vanessa; Gunaratnam, Mekala; Hughes, Siobhan M.; Buluwela, Lakjaya; Turlais, Fabrice; Neidle, Stephen; Meyer-Almes, Franz-Josef; White, Andrew J. P.; Fuchter, Matthew J. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2012 |
| Journal volume | 55 |
| Journal issue | 4 |
| Pages of publication | 1731 - 1750 |
| a | 10.18411 ± 0.00014 Å |
| b | 14.96067 ± 0.00018 Å |
| c | 9.13052 ± 0.00013 Å |
| α | 90° |
| β | 99.2862 ± 0.0014° |
| γ | 90° |
| Cell volume | 1372.9 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0401 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0518 |
| Weighted residual factors for all reflections included in the refinement | 0.0532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.927 |
| 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. |
1503455.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. |
1503455.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503455.cif |
| 37834 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503455 via cif-deposit CGI script. |
1503455.cif |
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