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Information card for entry 2234362
Preview
Coordinates | 2234362.cif |
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Structure factors | 2234362.hkl |
Original IUCr paper | HTML |
Chemical name | Methyl 2-(2-bromobenzylidene)-5-(4-hydroxyphenyl)-7-methyl-3-oxo-2,3-dihydro- 5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate |
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Formula | C22 H17 Br N2 O4 S |
Calculated formula | C22 H17 Br N2 O4 S |
SMILES | COC(=O)C1=C(C)N=C2N(C1c1ccc(cc1)O)C(=O)/C(=C/c1ccccc1Br)S2 |
Title of publication | Methyl 2-(2-bromobenzylidene)-5-(4-hydroxyphenyl)-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 | Nagarajaiah, H.; Fathima, Nikhath; Begum, Noor Shahina |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 4 |
Pages of publication | o1257 - o1258 |
a | 9.851 ± 0.002 Å |
b | 23.461 ± 0.006 Å |
c | 9.416 ± 0.002 Å |
α | 90° |
β | 111.229 ± 0.005° |
γ | 90° |
Cell volume | 2028.5 ± 0.8 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
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 | 0.112 |
Residual factor for significantly intense reflections | 0.0588 |
Weighted residual factors for significantly intense reflections | 0.1394 |
Weighted residual factors for all reflections included in the refinement | 0.1779 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2234362.html
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