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Information card for entry 1550451
Preview
| Coordinates | 1550451.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H23 Cl N6 O4 |
|---|---|
| Calculated formula | C19 H23 Cl N6 O4 |
| SMILES | Clc1cc(N2CC[NH+](CCCn3nc4n(c3=O)cccc4)CC2)ccc1.O=N(=O)[O-] |
| Title of publication | Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients |
| Authors of publication | Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard |
| Journal of publication | IUCrJ |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 145 - 151 |
| a | 12.6065 ± 0.0003 Å |
| b | 13.0726 ± 0.0003 Å |
| c | 12.6694 ± 0.0003 Å |
| α | 90° |
| β | 106.397 ± 0.003° |
| γ | 90° |
| Cell volume | 2003 ± 0.09 Å3 |
| Cell temperature | 160 ± 0.1 K |
| Ambient diffraction temperature | 160 ± 0.1 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 | 0.0429 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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 |
|---|---|---|---|
| 213007 (current) | 2019-01-12 | cif/ Adding structures of 1550440, 1550441, 1550442, 1550443, 1550444, 1550445, 1550446, 1550447, 1550448, 1550449, 1550450, 1550451, 1550452, 1550453, 1550454, 1550455, 1550456, 1550457 via cif-deposit CGI script. |
1550451.cif |
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Users of the data should acknowledge the original authors of the
structural data.