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Information card for entry 7212782
Preview
| Coordinates | 7212782.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TADDOL FORM B |
|---|---|
| Chemical name | TADDOL FORM B |
| Formula | C21 H26 O4 |
| Calculated formula | C21 H26 O4 |
| SMILES | O1[C@H]([C@](O)(C)c2ccccc2)[C@H](OC1(C)C)[C@@](O)(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 | 10.882 ± 0.002 Å |
| b | 7.4911 ± 0.0015 Å |
| c | 12.618 ± 0.003 Å |
| α | 90° |
| β | 110.599 ± 0.003° |
| γ | 90° |
| Cell volume | 962.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 1 K |
| Ambient diffraction temperature | 293 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0784 |
| Weighted residual factors for all reflections included in the refinement | 0.0815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
7212782.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. |
7212782.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. |
7212782.cif |
| 93276 | 2014-01-12 | cif/ Adding structures of 7212781, 7212782 via cif-deposit CGI script. |
7212782.cif |
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Users of the data should acknowledge the original authors of the
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