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Information card for entry 2237235
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| Coordinates | 2237235.cif |
|---|---|
| Structure factors | 2237235.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-<i>tert</i>-butyl-<i>N</i>-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)- 2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide monohydrate |
|---|---|
| Formula | C27 H31 N5 O7 S |
| Calculated formula | C27 H31 N5 O7 S |
| SMILES | S(=O)(=O)(Nc1nc(nc(OCCO)c1Oc1c(OC)cccc1)c1ncccn1)c1ccc(cc1)C(C)(C)C.O |
| Title of publication | Bosentan monohydrate |
| Authors of publication | Kaur, Manpreet; Jasinski, Jerry P.; Keeley, Amanda C.; Yathirajan, H. S.; Betz, Richard; Gerber, Thomas; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o12 - o13 |
| a | 12.3393 ± 0.0004 Å |
| b | 15.1238 ± 0.0006 Å |
| c | 14.6988 ± 0.0004 Å |
| α | 90° |
| β | 95.037 ± 0.003° |
| γ | 90° |
| Cell volume | 2732.45 ± 0.16 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.07 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1529 |
| Weighted residual factors for all reflections included in the refinement | 0.1631 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237235.cif 2237235.hkl |
| 181294 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/72. |
2237235.cif 2237235.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237235.cif 2237235.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237235.cif 2237235.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. | 2237235.cif 2237235.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237235.cif 2237235.hkl |
| 73464 | 2013-02-20 | cif/ Adding structures of 2237235 via cif-deposit CGI script. |
2237235.cif |
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Users of the data should acknowledge the original authors of the
structural data.