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Information card for entry 7207627
Preview
| Coordinates | 7207627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19 N O6 S2 |
|---|---|
| Calculated formula | C16 H19 N O6 S2 |
| SMILES | S(=O)(C)C.S(=O)(=O)(Oc1cc2oc(=O)c3c(c2cc1)CCCCC3)N |
| Title of publication | Physical transformations of the active pharmaceutical ingredient BN83495: enantiotropic and monotropic relationships. Access to several polymorphic forms by using various solvation‒desolvation processes |
| Authors of publication | Martins, D.; Sanselme, M.; Houssin, O.; Dupray, V.; Petit, M. N.; Pasquier, D.; Diolez, C.; Coquerel, G. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 2507 |
| a | 28.713 ± 0.002 Å |
| b | 9.399 ± 0.007 Å |
| c | 16.6487 ± 0.0012 Å |
| α | 90° |
| β | 126.015 ± 0.009° |
| γ | 90° |
| Cell volume | 3634 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2781 |
| Residual factor for significantly intense reflections | 0.1572 |
| Weighted residual factors for significantly intense reflections | 0.388 |
| Weighted residual factors for all reflections included in the refinement | 0.5387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180407 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/76. |
7207627.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207627.cif |
| 52050 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207622, 7207623, 7207624, 7207625, 7207626, 7207627 via cif-deposit CGI script. |
7207627.cif |
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Users of the data should acknowledge the original authors of the
structural data.