Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4104947
Preview
| Coordinates | 4104947.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Methyl 4-O-acetyl-2-azido-3-O-benzyl-2-deoxy-1-lactone‒ D-mannopyranosyluronate |
|---|---|
| Formula | C16 H17 N3 O7 |
| Calculated formula | C16 H17 N3 O7 |
| SMILES | O=C1[C@@H](N=N#N)[C@@H](OCc2ccccc2)[C@H](OC(=O)C)[C@@H](C(=O)OC)O1 |
| Title of publication | Equatorial Anomeric Triflates from Mannuronic Acid Esters |
| Authors of publication | Marthe T. C. Walvoort; Gerrit Lodder; Jaroslaw Mazurek; Herman S. Overkleeft; Jeroen D. C. Codée; Gijsbert A. van der Marel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 12080 - 12081 |
| a | 10.914 ± 0.002 Å |
| b | 7.502 ± 0.002 Å |
| c | 11.151 ± 0.003 Å |
| α | 90° |
| β | 112.923 ± 0.007° |
| γ | 90° |
| Cell volume | 840.9 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0561 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| 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 |
|---|---|---|---|
| 178795 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49. |
4104947.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4104947.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104947.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104947.cif |
| 30082 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4104947 via cif-deposit CGI script. |
4104947.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.