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Information card for entry 7224730
Preview
Coordinates | 7224730.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H15 N3 O5 S |
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Calculated formula | C15 H15 N3 O5 S |
SMILES | S1(=O)(=O)N(C(=C([O-])c2ccccc12)C(=O)Nc1[nH+]cccc1)C.O |
Title of publication | Experimental electron densities of neutral and zwitterionic forms of the drug piroxicam |
Authors of publication | Shi, X.; El Hassan, N.; Ikni, A.; Li, W.; Guiblin, N.; Spasojević de-Biré, A.; Ghermani, N. E. |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 18 |
Pages of publication | 3289 |
a | 10.33 ± 0.0006 Å |
b | 12.704 ± 0.0007 Å |
c | 12.798 ± 0.0006 Å |
α | 102.776 ± 0.002° |
β | 99.919 ± 0.002° |
γ | 108.779 ± 0.002° |
Cell volume | 1495.87 ± 0.14 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0226 |
Residual factor for significantly intense reflections | 0.0226 |
Weighted residual factors for significantly intense reflections | 0.0402 |
Weighted residual factors for all reflections included in the refinement | 0.0402 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7224730.html
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Users of the data should acknowledge the original authors of the
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