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Information card for entry 2243912
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| Coordinates | 2243912.cif |
|---|---|
| Structure factors | 2243912.hkl |
| Original IUCr paper | HTML |
| Chemical name | [Amino({6-[(4-{[amino(iminiumyl)methyl]amino}phenyl)carbonyloxy]naphthalen-2-yl})methylidene]azanium bis(methanesulfonate) |
|---|---|
| Formula | C21 H25 N5 O8 S2 |
| Calculated formula | C21 H25 N5 O8 S2 |
| SMILES | c1(ccc2cc(ccc2c1)C(=[NH2+])N)OC(=O)c1ccc(cc1)NC(=[NH2+])N.CS(=O)(=O)[O-].CS(=O)(=O)[O-] |
| Title of publication | Crystal structure of nafamostat dimesylate |
| Authors of publication | Fujii, Isao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| Pages of publication | 999 - 1002 |
| a | 11.0631 ± 0.0001 Å |
| b | 9.7215 ± 0.0001 Å |
| c | 21.9271 ± 0.0003 Å |
| α | 90° |
| β | 96.746 ± 0.001° |
| γ | 90° |
| Cell volume | 2341.93 ± 0.05 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1249 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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 |
|---|---|---|---|
| 271921 (current) | 2022-01-07 | cif/ Updating files of 2243912 Original log message: Adding full bibliography for 2243912.cif. |
2243912.cif 2243912.hkl |
| 269101 | 2021-09-11 | cif/ hkl/ Adding structures of 2243912 via cif-deposit CGI script. |
2243912.cif 2243912.hkl |
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Users of the data should acknowledge the original authors of the
structural data.