Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4023976
Preview
| Coordinates | 4023976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | Phenyl 2,4,6-tri-O-acetyl-3-azido-3-deoxy-/b/-D-thiomannopyranoside |
|---|---|
| Formula | C18 H21 N3 O7 S |
| Calculated formula | C18 H21 N3 O7 S |
| SMILES | [C@H]1(Sc2ccccc2)[C@@H](OC(=O)C)[C@@H](N=N#N)[C@H](OC(=O)C)[C@H](O1)COC(=O)C |
| Title of publication | Direct Stereocontrolled Synthesis of 3-Amino-3-deoxy-β-Mannopyranosides: Importance of the Nitrogen Protecting Group on Stereoselectivity |
| Authors of publication | David Crich; Huadong Xu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 5183 - 5192 |
| a | 9.9355 ± 0.0011 Å |
| b | 8.8757 ± 0.0011 Å |
| c | 23.088 ± 0.003 Å |
| α | 90° |
| β | 94.968 ± 0.003° |
| γ | 90° |
| Cell volume | 2028.4 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.283 |
| Residual factor for significantly intense reflections | 0.1037 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278158 (current) | 2022-09-25 | cod/ Reformatted the summary chemical formuale using the 'cif_filter' program. |
4023976.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. |
4023976.cif |
| 178418 | 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 4/02/39. |
4023976.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023976.cif |
| 38689 | 2012-03-05 | hkl/4 Restoring a few simlinks that were broken when moving to the x/yy/zz directory tree. Also fixing a couple of Z values. |
4023976.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023976.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023976.cif |
| 823 | 2009-09-25 | cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications. |
4023976.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.