Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232132
Preview
| Coordinates | 2232132.cif |
|---|---|
| Structure factors | 2232132.hkl |
| Original IUCr paper | HTML |
| Common name | deacetylnomilin monohydrate |
|---|---|
| Chemical name | 1-hydroxy-1,2-dihydroobacunoic acid 3,4-lactone monohydrate |
| Formula | C26 H34 O9 |
| Calculated formula | C26 H34 O9 |
| SMILES | O=C1C[C@H](O)[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C.O |
| Title of publication | Deacetylnomilin monohydrate |
| Authors of publication | Li, Guo-Qiang; Ye, Yong-Shu; Yang, Yi-Ting; Luo, Hu-Jie; Li, Yao-Lan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2561 |
| a | 10.6037 ± 0.0002 Å |
| b | 13.6564 ± 0.0003 Å |
| c | 16.2893 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2358.83 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.034 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181243 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/21. |
2232132.cif 2232132.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232132.cif 2232132.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232132.cif 2232132.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232132.cif 2232132.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232132.cif 2232132.hkl |
| 29428 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232132 via cif-deposit CGI script. |
2232132.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.