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Information card for entry 1516003
Preview
| Coordinates | 1516003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H17 N5 O6 |
|---|---|
| Calculated formula | C10 H17 N5 O6 |
| SMILES | OC[C@H]1O[C@H]2Nc3nc(N)[nH]c(=O)c3N[C@H]2[C@@H](O)[C@H]1O.O |
| Title of publication | Synthesis of cyclic pyranopterin monophosphate, a biosynthetic intermediate in the molybdenum cofactor pathway. |
| Authors of publication | Clinch, Keith; Watt, Derek K.; Dixon, Rachel A.; Baars, Sylvia M.; Gainsford, Graeme J.; Tiwari, Ashish; Schwarz, Günter; Saotome, Yas; Storek, Michael; Belaidi, Abdel A.; Santamaria-Araujo, Jose A |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2013 |
| Journal volume | 56 |
| Journal issue | 4 |
| Pages of publication | 1730 - 1738 |
| a | 7.1785 ± 0.0005 Å |
| b | 10.0813 ± 0.0015 Å |
| c | 17.096 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1237.2 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0314 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
1516003.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. |
1516003.cif |
| 113207 | 2014-05-08 | cif/ Adding structures of 1516003 via cif-deposit CGI script. |
1516003.cif |
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Users of the data should acknowledge the original authors of the
structural data.