Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234359
Preview
| Coordinates | 2234359.cif |
|---|---|
| Structure factors | 2234359.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 7-methyl-3-oxo-5-phenyl-2-(2,4,6-trimethoxybenzylidene)- 2,3-dihydro-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate |
|---|---|
| Formula | C26 H26 N2 O6 S |
| Calculated formula | C26 H26 N2 O6 S |
| SMILES | S1C2=NC(=C(C(=O)OCC)C(N2C(=O)C1=Cc1c(OC)cc(OC)cc1OC)c1ccccc1)C |
| Title of publication | Ethyl 7-methyl-3-oxo-5-phenyl-2-(2,4,6-trimethoxybenzylidene)-2,3-dihydro-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate |
| Authors of publication | Banu, Noor Afshan; Bheema Raju, V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1213 |
| a | 7.5363 ± 0.0019 Å |
| b | 18.178 ± 0.005 Å |
| c | 16.973 ± 0.004 Å |
| α | 90° |
| β | 94.465 ± 0.005° |
| γ | 90° |
| Cell volume | 2318.2 ± 1 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0903 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1403 |
| Weighted residual factors for all reflections included in the refinement | 0.1677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (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 2/23/43. |
2234359.cif 2234359.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. |
2234359.cif 2234359.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234359.cif 2234359.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. | 2234359.cif 2234359.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234359.cif 2234359.hkl |
| 55631 | 2012-05-05 | cif/ Adding structures of 2234359 via cif-deposit CGI script. |
2234359.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.