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Information card for entry 7239600
Preview
| Coordinates | 7239600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | darunavir dihydrate |
|---|---|
| Chemical name | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl((2S,3R)-4- ((4-amino-N-isobutylphenyl)sulfonamido)-3-hydroxy-1- phenylbutan-2-yl)carbamate dihydrate |
| Formula | C27 H41 N3 O9 S |
| Calculated formula | C27 H41 N3 O9 S |
| Title of publication | Spontaneous single-crystal to single-crystal transition with self-healing cracks involving solvent exchange |
| Authors of publication | Shen, Jie; Bai, Hongzhen; Zhou, Xinbo; Liu, Jiyong; Hu, Xiurong; Chu, Paul K.; Tang, Guping |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 7 |
| Pages of publication | 1102 |
| a | 9.9965 ± 0.0005 Å |
| b | 16.562 ± 0.001 Å |
| c | 18.7532 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3104.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0748 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 244812 (current) | 2019-11-29 | cif/ Adding structures of 7239600, 7239601 via cif-deposit CGI script. |
7239600.cif |
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Users of the data should acknowledge the original authors of the
structural data.