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Information card for entry 7207179
Preview
Coordinates | 7207179.cif |
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Original paper (by DOI) | HTML |
Common name | 6-methanesulfonyl-1,3-benzothiazole-2-yl |
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Formula | C18 H17 Cl N2 O4 S2 |
Calculated formula | C18 H17 Cl N2 O4 S2 |
SMILES | S(=O)(=O)(c1cc2sc(NC(=O)C(Oc3ccc(Cl)cc3)(C)C)nc2cc1)C |
Title of publication | Intramolecular hypervalent CO⋯S interactions in a series of 1,3-benzothiazole derivatives |
Authors of publication | Navarrete-Vázquez, Gabriel; Alaniz-Palacios, Alfredo; Tlahuextl, Margarita; Bernal-Uruchurtu, Margarita; Tlahuext, Hugo |
Journal of publication | CrystEngComm |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 4 |
Pages of publication | 1256 |
a | 29.002 ± 0.003 Å |
b | 8.6295 ± 0.0009 Å |
c | 16.5593 ± 0.0018 Å |
α | 90° |
β | 113.948 ± 0.002° |
γ | 90° |
Cell volume | 3787.6 ± 0.7 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.052 |
Residual factor for significantly intense reflections | 0.0388 |
Weighted residual factors for significantly intense reflections | 0.1022 |
Weighted residual factors for all reflections included in the refinement | 0.1178 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
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.
The link is: https://www.crystallography.net/7207179.html
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