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Information card for entry 2312369
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| Coordinates | 2312369.cif |
|---|---|
| Structure factors | 2312369.hkl |
| Original paper (by DOI) | HTML |
| Common name | Nifedipine |
|---|---|
| Chemical name | dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| Formula | C17 H18 N2 O6 |
| Calculated formula | C17 H18 N2 O6 |
| Title of publication | High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients. |
| Authors of publication | Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R. |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 4 - 12 |
| a | 10.6713 ± 0.0003 Å |
| b | 10.3971 ± 0.0003 Å |
| c | 14.7824 ± 0.0003 Å |
| α | 90° |
| β | 94.545 ± 0.002° |
| γ | 90° |
| Cell volume | 1634.96 ± 0.07 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0459 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289678 (current) | 2024-02-05 | cif/ Updating files of 2312368, 2312369, 2312370, 2312371, 2312372, 2312373, 2312374, 2312375 Original log message: Adding full bibliography for 2312368--2312375.cif. |
2312369.cif 2312369.hkl |
| 288500 | 2023-12-22 | cif/ hkl/ Adding structures of 2312368, 2312369, 2312370, 2312371, 2312372, 2312373, 2312374, 2312375 via cif-deposit CGI script. |
2312369.cif 2312369.hkl |
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Users of the data should acknowledge the original authors of the
structural data.