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Information card for entry 2311585
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Coordinates | 2311585.cif |
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Original IUCr paper | HTML |
Chemical name | 2-Amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium 4-bromobenzoate |
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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 |
For the version history of this entry, please navigate to main COD server.
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