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Information card for entry 4025444
Preview
| Coordinates | 4025444.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 2,3,4,6-tetra-<i>O</i>-acteyl-<i>β</i>-D-glucopyranosyl_isocyanate |
|---|---|
| Chemical name | 2,3,4,6-tetra-<i>O</i>-acteyl-<i>β</i>-D-glucopyranosyl isocyanate |
| Formula | C15 H19 N O10 |
| Calculated formula | C15 H19 N O10 |
| SMILES | O([C@@H]1[C@H](O[C@@H](N=C=O)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)C(=O)C |
| Title of publication | Ex Post Glycoconjugation of Phthalocyanines |
| Authors of publication | Herwig Josef Berthold; Stephan Franke; Joachim Thiem; Theo Schotten; Hoffmann, Frank |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 3859 - 3862 |
| a | 7.3136 ± 0.001 Å |
| b | 14.757 ± 0.002 Å |
| c | 15.839 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1709.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0809 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
4025444.cif |
| 178433 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/54. |
4025444.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025444.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025444.cif |
| 11235 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025444 via cif-deposit CGI script. |
4025444.cif |
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Users of the data should acknowledge the original authors of the
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