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Information card for entry 2019164
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| Coordinates | 2019164.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Zolmitriptan camphor sulfonate |
|---|---|
| Chemical name | Dimethyl(2-{5-[(2-oxo-1,3-oxazolidin-4-yl)methyl]-1<i>H</i>-indol-3-yl}ethyl)azanium {2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl}methanesulfonate |
| Formula | C26 H37 N3 O6 S |
| Calculated formula | C26 H37 N3 O6 S |
| SMILES | c1c(c2cc(ccc2[nH]1)C[C@H]1COC(=O)N1)CC[NH+](C)C.C([C@@]12C([C@@H](CC1=O)CC2)(C)C)S(=O)(=O)[O-] |
| Title of publication | Zolmitriptan oxalate and zolmitriptan camphorsulfonate: the first structural study of salt complexes of the antimigraine drug zolmitriptan |
| Authors of publication | Sridhar, Balasubramanian; Ravikumar, Krishnan; Hariharakrishnan, Venkatasubramanian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | 1186 - 1191 |
| a | 9.5992 ± 0.0015 Å |
| b | 16.361 ± 0.003 Å |
| c | 16.927 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2658.4 ± 0.7 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0761 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1264 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019164.cif |
| 89541 | 2013-11-06 | cif/ Adding structures of 2019163, 2019164 via cif-deposit CGI script. |
2019164.cif |
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Users of the data should acknowledge the original authors of the
structural data.