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Information card for entry 2238696
Preview
Coordinates | 2238696.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Methyl 1-allyl-4-hydroxy-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxylate |
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Formula | C13 H13 N O5 S |
Calculated formula | C13 H13 N O5 S |
SMILES | C=CCN1c2ccccc2C(=C(S1(=O)=O)C(=O)OC)O |
Title of publication | Methyl 1-allyl-4-hydroxy-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxylate |
Authors of publication | Shishkina, Svitlana V.; Ukrainets, Igor V.; Petrushova, Lidiya A. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 11 |
Pages of publication | o1698 |
a | 17.8654 ± 0.0012 Å |
b | 6.9444 ± 0.0005 Å |
c | 21.1462 ± 0.0016 Å |
α | 90° |
β | 90.122 ± 0.007° |
γ | 90° |
Cell volume | 2623.5 ± 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0873 |
Residual factor for significantly intense reflections | 0.0692 |
Weighted residual factors for significantly intense reflections | 0.2072 |
Weighted residual factors for all reflections included in the refinement | 0.2182 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
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/2238696.html
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