Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4500161
Preview
| Coordinates | 4500161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | beta resoryclic DMSO hemisolvate |
|---|---|
| Chemical name | 2,4-hidyroxybenzoic acid DMSO hemisolvate |
| Formula | C16 H18 O9 S |
| Calculated formula | C16 H18 O9 S |
| SMILES | S(=O)(C)C.OC(=O)c1c(O)cc(O)cc1 |
| Title of publication | Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be? |
| Authors of publication | Braun, Doris E.; Karamertzanis, Panagiotis G.; Arlin, Jean-Baptiste; Florence, Alastair J.; Kahlenberg, Volker; Tocher, Derek A.; Griesser, Ulrich J.; Price, Sarah L. |
| Journal of publication | Crystal growth & design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 210 - 220 |
| a | 6.39832 ± 0.00012 Å |
| b | 11.7099 ± 0.0003 Å |
| c | 23.2362 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1740.94 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4500161.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500161.cif |
| 179532 | 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 4/50/01. |
4500161.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500161.cif |
| 34379 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500161 via cif-deposit CGI script. |
4500161.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.