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Information card for entry 2019108
Preview
| Coordinates | 2019108.cif |
|---|---|
| Structure factors | 2019108.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-<i>tert</i>-Butyl-<i>N</i>'-[5-cyano-2-(4-methylphenoxy)phenylsulfonyl]urea |
|---|---|
| Formula | C19 H21 N3 O4 S |
| Calculated formula | C19 H21 N3 O4 S |
| SMILES | N#Cc1ccc(c(c1)S(=O)(=O)NC(=O)NC(C)(C)C)Oc1ccc(cc1)C |
| Title of publication | <i>N</i>-<i>tert</i>-Butyl-<i>N</i>'-[5-cyano-2-(4-methylphenoxy)phenylsulfonyl]urea, a new TXA~2~ receptor antagonist |
| Authors of publication | Bambi-Nyanguile, Sylvie-Mireille; Mangwala Kimpende, Peter; Pirotte, Bernard; Van Meervelt, Luc |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | 901 - 903 |
| a | 10.6408 ± 0.0005 Å |
| b | 15.8571 ± 0.0004 Å |
| c | 24.8678 ± 0.0009 Å |
| α | 90° |
| β | 93.534 ± 0.004° |
| γ | 90° |
| Cell volume | 4188 ± 0.3 Å3 |
| Cell temperature | 289 ± 2 K |
| Ambient diffraction temperature | 289 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0989 |
| Residual factor for significantly intense reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.1633 |
| Weighted residual factors for all reflections included in the refinement | 0.1742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019108.cif 2019108.hkl |
| 180860 | 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 2/01/91. |
2019108.cif 2019108.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. |
2019108.cif 2019108.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019108.cif 2019108.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019108.cif 2019108.hkl |
| 88302 | 2013-09-04 | cif/ Adding structures of 2019108 via cif-deposit CGI script. |
2019108.cif |
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Users of the data should acknowledge the original authors of the
structural data.