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Information card for entry 2012869
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| Coordinates | 2012869.cif |
|---|---|
| Structure factors | 2012869.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-methyl-8-oxa-16-thia-3,17-diazabicyclo[12.2.1]heptadeca-(Z,E)- 1(17),10,12,14-tetraene-4,9-dione |
|---|---|
| Formula | C14 H16 N2 O3 S |
| Calculated formula | C14 H16 N2 O3 S |
| SMILES | s1c2nc(c1)C=CC=CC(=O)OCCCC(=O)NC2C |
| Title of publication | Two (<i>E</i>,<i>E</i>)- and (<i>Z</i>,<i>E</i>)-thiazol-5-ylpenta-2,4-dienones |
| Authors of publication | Breydo, Leonid; Barnes, Charles L.; Gates, Kent S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 8 |
| Pages of publication | o447 - o449 |
| a | 10.078 ± 0.001 Å |
| b | 8.882 ± 0.001 Å |
| c | 8.512 ± 0.001 Å |
| α | 90° |
| β | 109.89 ± 0.01° |
| γ | 90° |
| Cell volume | 716.48 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.07 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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