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Information card for entry 2022632
Preview
| Coordinates | 2022632.cif |
|---|---|
| Structure factors | 2022632.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1<i>H</i>,5<i>H</i>-pyrano[3,2-<i>b</i>]pyrrol-5-one |
|---|---|
| Formula | C13 H13 N O3 |
| Calculated formula | C13 H13 N O3 |
| SMILES | O=C1O[C@H]2[C@H](N[C@@H]([C@H]2O)c2ccccc2)C=C1 |
| Title of publication | 3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis |
| Authors of publication | Zukerman-Schpector, Julio; Moro, Angélica V.; dos Santos, Marcelo R.; Correia, Carlos Roque D.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica, Section E: Crystallographic Communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 746 - 751 |
| a | 5.9638 ± 0.0002 Å |
| b | 8.4266 ± 0.0003 Å |
| c | 11.0246 ± 0.0004 Å |
| α | 90° |
| β | 92.779 ± 0.003° |
| γ | 90° |
| Cell volume | 553.38 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276692 (current) | 2022-07-07 | cif/ hkl/ Adding structures of 2022632 via cif-deposit CGI script. |
2022632.cif 2022632.hkl |
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Users of the data should acknowledge the original authors of the
structural data.