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Information card for entry 2231162
Preview
| Coordinates | 2231162.cif |
|---|---|
| Structure factors | 2231162.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl (2<i>Z</i>)-2-(2-fluoro-4-methoxybenzylidene)-5-(4-methoxyphenyl)- 7-methyl-3-oxo-2,3-dihydro-5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine- 6-carboxylate |
|---|---|
| Formula | C24 H21 F N2 O5 S |
| Calculated formula | C24 H21 F N2 O5 S |
| SMILES | S1C2=NC(=C(C(N2C(=O)C1=Cc1c(F)cc(OC)cc1)c1ccc(OC)cc1)C(=O)OC)C |
| Title of publication | Methyl (2<i>Z</i>)-2-(2-fluoro-4-methoxybenzylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2,3-dihydro-5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate |
| Authors of publication | Fun, Hoong-Kun; Loh, Wan-Sin; Sarojini, B. K.; Umesha, K.; Narayana, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1913 - o1914 |
| a | 11.7374 ± 0.0002 Å |
| b | 14.3062 ± 0.0002 Å |
| c | 14.5552 ± 0.0002 Å |
| α | 61.939 ± 0.001° |
| β | 80.791 ± 0.001° |
| γ | 84.878 ± 0.001° |
| Cell volume | 2128.69 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0595 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
2231162.cif 2231162.hkl |
| 181233 | 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 2/23/11. |
2231162.cif 2231162.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. |
2231162.cif 2231162.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231162.cif 2231162.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. | 2231162.cif 2231162.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231162.cif 2231162.hkl |
| 27070 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231162 via cif-deposit CGI script. |
2231162.cif |
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Users of the data should acknowledge the original authors of the
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