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Information card for entry 4505637
Preview
| Coordinates | 4505637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-O-Acetyl-4,6-benzylidene-1,5-N-(carbobenzyloxy) imino-2-tosylamino-1,2,5-trideoxy-D-glucitol |
|---|---|
| Formula | C30 H32 N2 O8 S |
| Calculated formula | C30 H32 N2 O8 S |
| Title of publication | Inhibitors for Bacterial Cell-Wall Recycling. |
| Authors of publication | Yamaguchi, Takao; Blázquez, Blas; Hesek, Dusan; Lee, Mijoon; Llarrull, Leticia I.; Boggess, Bill; Oliver, Allen G.; Fisher, Jed F.; Mobashery, Shahriar |
| Journal of publication | ACS medicinal chemistry letters |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | 238 - 242 |
| a | 7.3789 ± 0.0002 Å |
| b | 12.7852 ± 0.0003 Å |
| c | 32.0596 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3024.53 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0953 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1353 |
| Weighted residual factors for all reflections included in the refinement | 0.1673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505637.cif |
| 179591 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/56. |
4505637.cif |
| 113351 | 2014-05-11 | cif/ Updating files of 4505637 Original log message: Adding full bibliography for 4505637.cif. |
4505637.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505637.cif |
| 51874 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505637 via cif-deposit CGI script. |
4505637.cif |
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Users of the data should acknowledge the original authors of the
structural data.