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Information card for entry 1506789
Preview
| Coordinates | 1506789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | tazarotene |
|---|---|
| Chemical name | 6-(2-(4,4-dimethyl-thiochroman-6yl)ethynyl)-nicotinic acid ethyl ester |
| Formula | C21 H21 N O2 S |
| Calculated formula | C21 H21 N O2 S |
| SMILES | S1CCC(c2c1ccc(c2)C#Cc1ncc(cc1)C(=O)OCC)(C)C |
| Title of publication | A Practical and Efficient Process for the Preparation of Tazarotene |
| Authors of publication | Frigoli, Samuele; Fuganti, Claudio; Malpezzi, Luciana; Serra, Stefano |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2005 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 646 |
| a | 8.879 ± 0.001 Å |
| b | 9.416 ± 0.001 Å |
| c | 22.361 ± 0.002 Å |
| α | 90° |
| β | 95.98 ± 0.007° |
| γ | 90° |
| Cell volume | 1859.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1585 |
| Weighted residual factors for all reflections included in the refinement | 0.1648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54179 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506789.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506789.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506789.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1506789.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506789.cif |
| 50934 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506789 via cif-deposit CGI script. |
1506789.cif |
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Users of the data should acknowledge the original authors of the
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