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Information card for entry 2242154
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| Coordinates | 2242154.cif |
|---|---|
| Structure factors | 2242154.hkl |
| Original IUCr paper | HTML |
| Common name | tetrahydroseselin |
|---|---|
| Chemical name | 8,8-Dimethyl-3,4,9,10-tetrahydro-2<i>H</i>,8<i>H</i>-pyrano[2,3-<i>f</i>]chromen-2-one |
| Formula | C14 H16 O3 |
| Calculated formula | C14 H16 O3 |
| SMILES | c12c(CCC(C)(C)O2)c2c(CCC(=O)O2)cc1 |
| Title of publication | Crystal structure of tetrahydroseselin, an angular pyranocoumarin |
| Authors of publication | Bauri, A. K.; Foro, S.; Rahman, A. F. M. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1117 - 1120 |
| a | 7.282 ± 0.001 Å |
| b | 18.445 ± 0.003 Å |
| c | 9.144 ± 0.002 Å |
| α | 90° |
| β | 96.11 ± 0.03° |
| γ | 90° |
| Cell volume | 1221.2 ± 0.4 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0675 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1445 |
| Weighted residual factors for all reflections included in the refinement | 0.1513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199129 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242154 via cif-deposit CGI script. |
2242154.cif 2242154.hkl |
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Users of the data should acknowledge the original authors of the
structural data.