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Information card for entry 4118527
Preview
| Coordinates | 4118527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C9 H13 N6 O2.5 S |
|---|---|
| Calculated formula | C9 H13 N6 O2.5 S |
| SMILES | S1C(N)=N[C@@H]2n3c(N[C@H]([C@H]12)CO)c(nc3)C(=O)N.O |
| Title of publication | Multicomponent Assembly of Proposed DNA Precursors in Water |
| Authors of publication | Powner, Matthew W.; Zheng, Shao-Liang; Szostak, Jack W. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Journal issue | 33 |
| Pages of publication | 13889 - 13895 |
| a | 8.0766 ± 0.0006 Å |
| b | 8.8227 ± 0.0007 Å |
| c | 32.654 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2326.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.03 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0683 |
| Weighted residual factors for all reflections included in the refinement | 0.0698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210883 (current) | 2018-09-12 | cif/4/ Updating bibliography in entries 4118521-4118532, 4121805-4121806. Marking entries 4121805-4121806 as duplicates of entries 4118527, 4118530. |
4118527.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4118527.cif |
| 178956 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85. |
4118527.cif |
| 101056 | 2014-02-10 | cif/4: Fixing formula and Z values for several CIFs |
4118527.cif |
| 76067 | 2013-03-15 | cif/ Adding structures of 4118527 via cif-deposit CGI script. |
4118527.cif |
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Users of the data should acknowledge the original authors of the
structural data.