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Information card for entry 2227025
Preview
| Coordinates | 2227025.cif |
|---|---|
| Structure factors | 2227025.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-diethylamino-4-(4-methoxyphenyl)-1,1-dioxo-4<i>H</i>-1λ^6^,2-thiazete- 4-carbonitrile |
|---|---|
| Formula | C14 H17 N3 O3 S |
| Calculated formula | C14 H17 N3 O3 S |
| SMILES | S1(=O)(=O)N=C(N(CC)CC)C1(c1ccc(OC)cc1)C#N |
| Title of publication | A new monoclinic polymorph of 3-diethylamino-4-(4-methoxyphenyl)-1,1-dioxo-4<i>H</i>-1λ^6^,2-thiazete-4-carbonitrile |
| Authors of publication | Orlando, Ahmed M.; Lo Presti, Leonardo; Soave, Raffaella |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o2032 - o2033 |
| a | 8.3853 ± 0.0017 Å |
| b | 17.554 ± 0.004 Å |
| c | 10.458 ± 0.002 Å |
| α | 90° |
| β | 95.07 ± 0.03° |
| γ | 90° |
| Cell volume | 1533.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227025.cif 2227025.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227025.cif 2227025.hkl |
| 181191 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/70. |
2227025.cif 2227025.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227025.cif 2227025.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227025.cif 2227025.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. | 2227025.cif 2227025.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227025.cif 2227025.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227025.cif 2227025.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227025.cif |
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Users of the data should acknowledge the original authors of the
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