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Information card for entry 2017921
Preview
| Coordinates | 2017921.cif |
|---|---|
| Structure factors | 2017921.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-(4-{3-[4-chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)-2-(<i>N</i>- methylcarbamoyl)pyridinium 4-methylbenzenesulfonate |
|---|---|
| Formula | C28 H24 Cl F3 N4 O6 S |
| Calculated formula | C28 H24 Cl F3 N4 O6 S |
| SMILES | c1(c(cc(cc1)NC(=O)Nc1ccc(cc1)Oc1cc[nH+]c(c1)C(=O)NC)C(F)(F)F)Cl.Cc1ccc(cc1)S(=O)(=O)[O-] |
| Title of publication | Sorafenib and its tosylate salt: a multikinase inhibitor for treating cancer |
| Authors of publication | Ravikumar, K.; Sridhar, B.; Bhujanga Rao, A. K. S.; Pulla Reddy, M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o29 - o32 |
| a | 21.276 ± 0.004 Å |
| b | 9.116 ± 0.0017 Å |
| c | 16.077 ± 0.003 Å |
| α | 90° |
| β | 108.143 ± 0.003° |
| γ | 90° |
| Cell volume | 2963.1 ± 1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0741 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017921.cif 2017921.hkl |
| 180848 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017921.cif 2017921.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017921.cif 2017921.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017921.cif 2017921.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017921.cif 2017921.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017921.cif 2017921.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017921.cif 2017921.hkl |
| 9279 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 2017920, 2017921 via cif-deposit CGI script. |
2017921.cif |
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Users of the data should acknowledge the original authors of the
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