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Information card for entry 7230999
Preview
| Coordinates | 7230999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-[2-ethoxy-5-(4-methylpiperazin-1-yl) sulfonyl-phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one |
|---|---|
| Chemical name | Sildenafil toluene solvate |
| Formula | C51 H68 N12 O8 S2 |
| Calculated formula | C51 H68 N12 O8 S2 |
| Title of publication | Hydrogen bonding versus π-interactions: their key competition in sildenafil solvates |
| Authors of publication | Barbas, Rafael; Prohens, Rafel; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 32 |
| Pages of publication | 4526 |
| a | 14.8287 ± 0.0006 Å |
| b | 14.3781 ± 0.0006 Å |
| c | 12.7277 ± 0.0005 Å |
| α | 90° |
| β | 106.483 ± 0.001° |
| γ | 90° |
| Cell volume | 2602.13 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0415 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230999.cif |
| 228927 | 2019-11-17 | cif/ Updating files of 7230997, 7230998, 7230999, 7231000 Original log message: Adding full bibliography for 7230997--7231000.cif. |
7230999.cif |
| 208600 | 2018-06-22 | cif/ Adding structures of 7230997, 7230998, 7230999, 7231000 via cif-deposit CGI script. |
7230999.cif |
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Users of the data should acknowledge the original authors of the
structural data.