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Information card for entry 2003473
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| Coordinates | 2003473.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | ethyl 1,2,4,5-tetrahydro-3H,6H,10H-1-benzopyrano[9,9a,1-gh]quinolizin- 10-one-9-oate |
|---|---|
| Formula | C18 H19 N O4 |
| Calculated formula | C18 H19 N O4 |
| SMILES | o1c(=O)c(cc2cc3c4c(c12)CCCN4CCC3)C(=O)OCC |
| Title of publication | Coumarin 314 |
| Authors of publication | Yip, B.-C.; Fun, H.-K.; Sivakumar, K.; Zhou, Z.-Y.; Shawkataly, O. B.; Teoh, S.-G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 5 |
| Pages of publication | 956 - 958 |
| a | 8.532 ± 0.001 Å |
| b | 14.946 ± 0.001 Å |
| c | 12.022 ± 0.001 Å |
| α | 90° |
| β | 95.24 ± 0.01° |
| γ | 90° |
| Cell volume | 1526.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for all reflections | 0.1322 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Goodness-of-fit parameter for all reflections | 0.98 |
| Goodness-of-fit parameter for significantly intense reflections | 1.198 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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