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Information card for entry 2108522
Preview
| Coordinates | 2108522.cif |
|---|---|
| Structure factors | 2108522.hkl |
| Original IUCr paper | HTML |
| Formula | C24 H40 Cl N5 O7 S |
|---|---|
| Calculated formula | C24 H40 Cl N5 O7 S |
| SMILES | s1c(NC(=O)c2c(O)cc(OC)c(OC)c2)nc(c1)C(=O)NCC[NH+](C(C)C)C(C)C.[Cl-].O=CN(C)C.O |
| Title of publication | Solvates of acotiamide hydrochloride: characterization and phase transformation |
| Authors of publication | Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 16.638 ± 0.0004 Å |
| b | 12.0355 ± 0.0003 Å |
| c | 15.4979 ± 0.0004 Å |
| α | 90° |
| β | 107.668 ± 0.001° |
| γ | 90° |
| Cell volume | 2957.02 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0628 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227862 (current) | 2019-11-15 | cif/ hkl/ Adding structures of 2108522, 2108523, 2108524, 2108525, 2108526 via cif-deposit CGI script. |
2108522.cif 2108522.hkl |
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Users of the data should acknowledge the original authors of the
structural data.