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Information card for entry 4503831
Preview
| Coordinates | 4503831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | I (disordered succinic acid and solvent) |
|---|---|
| Chemical name | Iminodicarboxylic acid trans-4-aminocyclohexyl mutilin-14 ester (salt) |
| Formula | C32 H50 N2 O10 |
| Calculated formula | C28 H44 N2 O6 |
| SMILES | [C@]123[C@H]([C@@H]([C@](C[C@H]([C@@]([C@@H]1C(=O)CC2)([C@@H](CC3)C)C)OC(=O)NC(=O)OC1CCC(CC1)[NH3+])(C)C=C)O)C |
| Title of publication | Formation and Characterization of Crystals Containing a Pleuromutilin Derivative, Succinic Acid and Water |
| Authors of publication | Clawson, Jacalyn S.; Vogt, Frederick G.; Brum, Jeffrey; Sisko, Joseph; Patience, Daniel B.; Dai, Wenning; Sharpe, Sonja; Jones, Alan D.; Pham, Tran N.; Johnson, Matthew N.; Copley, Royston C. P. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 11 |
| Pages of publication | 4120 |
| a | 9.5171 ± 0.0011 Å |
| b | 16.7926 ± 0.0019 Å |
| c | 24.166 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3862.1 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.166 |
| Weighted residual factors for all reflections included in the refinement | 0.171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179573 (current) | 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 4/50/38. |
4503831.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503831.cif |
| 41801 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503831 via cif-deposit CGI script. |
4503831.cif |
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Users of the data should acknowledge the original authors of the
structural data.