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Information card for entry 2018830
Preview
| Coordinates | 2018830.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | afobazole |
|---|---|
| Chemical name | 5-Ethoxy-2-[2-(morpholin-4-ium-4-yl)ethylsulfanyl]-1<i>H</i>-benzimidazol-3-ium dichloride |
| Formula | C15 H23 Cl2 N3 O2 S |
| Calculated formula | C15 H23 Cl2 N3 O2 S |
| SMILES | [nH]1c([nH+]c2cc(ccc12)OCC)SCC[NH+]1CCOCC1.[Cl-].[Cl-] |
| Title of publication | Two polymorphs of afobazole from powder diffraction data |
| Authors of publication | Chernyshev, Vladimir V.; Petkune, Sanita; Actins, Andris; Auzins, Raimonds; Davlyatshin, Dmitry I.; Nosyrev, Pavel V.; Velikodny, Yurii A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 299 - 302 |
| a | 14.4952 ± 0.0015 Å |
| b | 16.5419 ± 0.0019 Å |
| c | 7.9715 ± 0.0008 Å |
| α | 90° |
| β | 90.858 ± 0.015° |
| γ | 90° |
| Cell volume | 1911.2 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Goodness-of-fit parameter for all reflections | 1.6942 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54059 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018830.cif |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018830.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018830.cif |
| 78850 | 2013-04-02 | cif/ Adding structures of 2018830, 2018831 via cif-deposit CGI script. |
2018830.cif |
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Users of the data should acknowledge the original authors of the
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