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Information card for entry 2236554
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| Coordinates | 2236554.cif |
|---|---|
| Structure factors | 2236554.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 3-ethoxycarbonylmethyl-7-methyl-5-phenyl-5<i>H</i>- thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate |
|---|---|
| Formula | C20 H22 N2 O4 S |
| Calculated formula | C20 H22 N2 O4 S |
| SMILES | S1C=C(N2C(C(=C(N=C12)C)C(=O)OCC)c1ccccc1)CC(=O)OCC |
| Title of publication | Ethyl 3-ethoxycarbonylmethyl-7-methyl-5-phenyl-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate |
| Authors of publication | Nagarajaiah, H.; Begum, Noor Shahina |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2878 |
| a | 10.0861 ± 0.0004 Å |
| b | 7.7954 ± 0.0003 Å |
| c | 23.4088 ± 0.001 Å |
| α | 90° |
| β | 95 ± 0.003° |
| γ | 90° |
| Cell volume | 1833.52 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0606 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (current) | 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 2/23/65. |
2236554.cif 2236554.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2236554.cif 2236554.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236554.cif 2236554.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. | 2236554.cif 2236554.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236554.cif 2236554.hkl |
| 70132 | 2012-12-21 | cif/ Adding structures of 2236554 via cif-deposit CGI script. |
2236554.cif |
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Users of the data should acknowledge the original authors of the
structural data.