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Information card for entry 4303986
Preview
| Coordinates | 4303986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | R-(+)-1-bromopropan-2-beta-D-galactose tetraacetate |
|---|---|
| Formula | C17 H25 Br O10 |
| Calculated formula | C17 H25 Br O10 |
| SMILES | BrC[C@@H](C)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)OC(=O)C |
| Title of publication | Mechanistic Investigation of β-Galactosidase-Activated MR Contrast Agents |
| Authors of publication | Lauren M. Urbanczyk-Pearson; Frank J. Femia; Jeffrey Smith; Giacomo Parigi; Joseph A. Duimstra; Amanda L. Eckermann; Claudio Luchinat; Thomas J. Meade |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 56 - 68 |
| a | 9.6159 ± 0.0008 Å |
| b | 10.7202 ± 0.0009 Å |
| c | 10.6943 ± 0.0008 Å |
| α | 90° |
| β | 103.868 ± 0.001° |
| γ | 90° |
| Cell volume | 1070.28 ± 0.15 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4303986.cif |
| 179077 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/39. |
4303986.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4303986.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4303986.cif |
| 1163 | 2010-05-11 | cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition. | 4303986.cif |
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Users of the data should acknowledge the original authors of the
structural data.