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Information card for entry 2232900
Preview
| Coordinates | 2232900.cif |
|---|---|
| Structure factors | 2232900.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 5-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxybenzylidene)-7-methyl-3-oxo- 2,3-dihydro-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate |
|---|---|
| Formula | C24 H22 N2 O6 S |
| Calculated formula | C24 H22 N2 O6 S |
| SMILES | S1C2=NC(=C(C(N2C(=O)C1=Cc1ccc(OC)cc1)c1cc(OC)c(O)cc1)C(=O)OC)C |
| Title of publication | Methyl 5-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxybenzylidene)-7-methyl-3-oxo-2,3-dihydro-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 | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3444 |
| a | 6.8096 ± 0.0012 Å |
| b | 9.9343 ± 0.0018 Å |
| c | 16.246 ± 0.003 Å |
| α | 86.816 ± 0.003° |
| β | 85.588 ± 0.003° |
| γ | 81.318 ± 0.003° |
| Cell volume | 1082.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0943 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1993 |
| Weighted residual factors for all reflections included in the refinement | 0.2789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.326 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181251 (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 2/23/29. |
2232900.cif 2232900.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. |
2232900.cif 2232900.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232900.cif 2232900.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. | 2232900.cif 2232900.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232900.cif 2232900.hkl |
| 31784 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232900 via cif-deposit CGI script. |
2232900.cif |
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Users of the data should acknowledge the original authors of the
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