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Information card for entry 7207608
Preview
| Coordinates | 7207608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | nevirapine-saccharin 2:1 cocrystal |
|---|---|
| Chemical name | 11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2',3'-e]diazepin-6-one 1,2-benzoisothiazol-3(2H)-one 1,1-dioxide 1:1 co-crystal |
| Formula | C37 H33 N9 O5 S |
| Calculated formula | C37 H33 N9 O5 S |
| SMILES | N1S(=O)(=O)c2c(C1=O)cccc2.C1(=O)Nc2c(N(c3c1cccn3)C1CC1)nccc2C.C1(=O)Nc2c(N(c3c1cccn3)C1CC1)nccc2C |
| Title of publication | Co-crystals of the antiretroviral nevirapine: crystal structures, thermal analysis and dissolution behaviour |
| Authors of publication | Caira, Mino R.; Bourne, Susan A.; Samsodien, Halima; Engel, Emile; Liebenberg, Wilna; Stieger, Nicole; Aucamp, Marique |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 2541 |
| a | 9.5649 ± 0.0005 Å |
| b | 13.8069 ± 0.0007 Å |
| c | 13.8726 ± 0.0007 Å |
| α | 64.09 ± 0.003° |
| β | 79.292 ± 0.002° |
| γ | 82.686 ± 0.002° |
| Cell volume | 1616.98 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0855 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
7207608.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207608.cif |
| 52046 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207606, 7207607, 7207608, 7207609, 7207610 via cif-deposit CGI script. |
7207608.cif |
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