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Information card for entry 2311585
Preview
| Coordinates | 2311585.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium 4-bromobenzoate |
|---|---|
| Formula | C18 H23 Br N2 O2 S |
| Calculated formula | C18 H23 Br N2 O2 S |
| SMILES | c12C(CCC(c1[nH+]c(N)s2)(C)C)(C)C.c1(ccc(cc1)Br)C(=O)[O-] |
| Title of publication | Hydrogen-bonded mol-ecular salts of reduced benzo-thia-zole derivatives with carboxyl-ates: a robust (8) supra-molecular motif (even when disordered). |
| Authors of publication | Shaibah, Mohammed A. E.; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Cordes, David B.; Slawin, Alexandra M. Z.; Harrison, William T. A. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | Pt 2 |
| Pages of publication | 167 - 174 |
| a | 10.2506 ± 0.0005 Å |
| b | 11.5855 ± 0.0004 Å |
| c | 8.8269 ± 0.0004 Å |
| α | 90° |
| β | 113.807 ± 0.006° |
| γ | 90° |
| Cell volume | 959.07 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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 |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311585.cif |
| 246003 | 2019-12-25 | cif/ Adding structures of 2311584, 2311585, 2311586, 2311587, 2311588 via cif-deposit CGI script. |
2311585.cif |
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Users of the data should acknowledge the original authors of the
structural data.