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Information card for entry 8107499
Preview
| Coordinates | 8107499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H21 N3 O7 S |
|---|---|
| Calculated formula | C20 H21 N3 O7 S |
| SMILES | c1(ccccc1)Oc1cc2c(cc1NS(=O)(=O)C)OC=C(C2=O)NC=O.C(=O)N(C)C |
| Title of publication | The crystal structure of iguratimod-dimethylformamide (1/1), C17H14N2O6S·C3H7NO |
| Authors of publication | Ma, Wen-Jing; Wang, Hao; Wang, Zhen-Yu; Long, Yu-Xuan; Wang, Xin-Qi; Ma, Qian; Xu, Cui-Ran; Ma, Yu-Heng |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 3 |
| Pages of publication | 577 - 578 |
| a | 5.4146 ± 0.0004 Å |
| b | 11.7925 ± 0.0008 Å |
| c | 16.9527 ± 0.0012 Å |
| α | 85.238 ± 0.002° |
| β | 86.674 ± 0.002° |
| γ | 78.959 ± 0.002° |
| Cell volume | 1057.77 ± 0.13 Å3 |
| Cell temperature | 295.78 K |
| Ambient diffraction temperature | 295.78 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286372 (current) | 2023-09-18 | cif/ Adding structures of 8107499 via cif-deposit CGI script. |
8107499.cif |
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Users of the data should acknowledge the original authors of the
structural data.