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Information card for entry 2232888
Preview
| Coordinates | 2232888.cif |
|---|---|
| Structure factors | 2232888.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>-[4-(4-Fluorophenyl)-5-hydroxymethyl-6-isopropylpyrimidin-2-yl]- <i>N</i>-methylmethanesulfonamide |
|---|---|
| Formula | C16 H20 F N3 O3 S |
| Calculated formula | C16 H20 F N3 O3 S |
| SMILES | S(=O)(=O)(N(c1nc(c(c(n1)c1ccc(F)cc1)CO)C(C)C)C)C |
| Title of publication | <i>N</i>-[4-(4-Fluorophenyl)-5-hydroxymethyl-6-isopropylpyrimidin-2-yl]-<i>N</i>-methylmethanesulfonamide |
| Authors of publication | Xu, Hong; Sun, Hong-shun; Luo, Feng-mao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3432 |
| a | 5.808 ± 0.0012 Å |
| b | 11.803 ± 0.002 Å |
| c | 25.867 ± 0.005 Å |
| α | 90° |
| β | 93.1 ± 0.03° |
| γ | 90° |
| Cell volume | 1770.6 ± 0.6 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 | 0.0923 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1439 |
| Weighted residual factors for all reflections included in the refinement | 0.168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232888.cif 2232888.hkl |
| 201979 | 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. |
2232888.cif 2232888.hkl |
| 181250 | 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 2/23/28. |
2232888.cif 2232888.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. |
2232888.cif 2232888.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232888.cif 2232888.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. | 2232888.cif 2232888.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232888.cif 2232888.hkl |
| 31772 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232888 via cif-deposit CGI script. |
2232888.cif |
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Users of the data should acknowledge the original authors of the
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