Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7212781
Preview
| Coordinates | 7212781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TADDOL FORM A |
|---|---|
| Chemical name | TADDOL FORM A |
| Formula | C21 H26 O4 |
| Calculated formula | C21 H26 O4 |
| SMILES | O[C@@]([C@@H]1OC(O[C@H]1[C@](O)(c1ccccc1)C)(C)C)(c1ccccc1)C |
| Title of publication | Polymorphism in a TADDOL analogue induced by the presence of a chiral impurity |
| Authors of publication | Prasad, Kavirayani R.; Chandrakumar, Appayee; Dikundwar, Amol G.; Guru Row, T. N. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 3452 |
| a | 8.5968 ± 0.0008 Å |
| b | 9.756 ± 0.0009 Å |
| c | 23.391 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1961.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 1 K |
| Ambient diffraction temperature | 293 ± 1 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 | 0.0664 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212781.cif |
| 180458 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27. |
7212781.cif |
| 171654 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8. |
7212781.cif |
| 93276 | 2014-01-12 | cif/ Adding structures of 7212781, 7212782 via cif-deposit CGI script. |
7212781.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.