Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503830
Preview
| Coordinates | 4503830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 0.5:1:6 succinic acid:I:methanol |
|---|---|
| Chemical name | Iminodicarboxylic acid trans-4-aminocyclohexyl mutilin-14 ester, succinic acid salt, methanol solvate (2:1:6) |
| Formula | C66 H118 N4 O22 |
| Calculated formula | C66 H118 N4 O22 |
| SMILES | C1CC(=O)[C@H]2[C@]3([C@@H](CC[C@@]12[C@H]([C@@H]([C@](C[C@H]3OC(=O)NC(=O)OC1CCC(CC1)[NH3+])(C)C=C)O)C)C)C.C1CC(=O)[C@H]2[C@]3([C@@H](CC[C@@]12[C@H]([C@@H]([C@](C[C@H]3OC(=O)NC(=O)OC1CCC(CC1)[NH3+])(C)C=C)O)C)C)C.C(=O)(CCC(=O)[O-])[O-].CO.CO.CO.CO.CO.CO |
| 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 | 9.392 ± 0.0006 Å |
| b | 16.8501 ± 0.0011 Å |
| c | 23.7478 ± 0.0016 Å |
| α | 90° |
| β | 90.237 ± 0.004° |
| γ | 90° |
| Cell volume | 3758.2 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0833 |
| Residual factor for significantly intense reflections | 0.0824 |
| Weighted residual factors for significantly intense reflections | 0.2213 |
| Weighted residual factors for all reflections included in the refinement | 0.2226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4503830.cif |
| 179573 | 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. |
4503830.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503830.cif |
| 41800 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503830 via cif-deposit CGI script. |
4503830.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.