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Information card for entry 2000014
Preview
| Coordinates | 2000014.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | omadacycline dihydrate |
|---|---|
| Chemical name | (4<i>S</i>,4a<i>S</i>,5a<i>R</i>,12a<i>R</i>)-4,7-Bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4<i>H</i>-tetracene-2-carboxamide dihydrate |
| Formula | C29 H40 N4 O8.961 |
| Calculated formula | C29 H40 N4 O8.96367 |
| Title of publication | Omadacycline dihydrate, C29H40N4O7·2H2O, from X-ray powder diffraction data |
| Authors of publication | Kaduk, James A.; Boaz, Nicholas C.; Gates-Rector, Stacy; Gindhart, Amy M.; Blanton, Thomas N. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 292 - 295 |
| a | 24.3443 ± 0.00007 Å |
| b | 24.3443 Å |
| c | 14.55212 ± 0.00004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7468.81 ± 0.03 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Weighted residual factors for significantly intense reflections | 0.06233 |
| Goodness-of-fit parameter for all reflections | 1.47 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.45813 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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