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Information card for entry 2241594
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| Coordinates | 2241594.cif |
|---|---|
| Structure factors | 2241594.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9-Hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-7<i>H</i>-furo[3,2-<i>g</i>]chromen-7-one |
|---|---|
| Formula | C14 H12 O4 |
| Calculated formula | C14 H12 O4 |
| SMILES | O1c2c(C[C@H]1C(=C)C)cc1c(oc(=O)cc1)c2O |
| Title of publication | Crystal structure of a photobiologically active furanocoumarin from <i>Artemisia reticulata</i> |
| Authors of publication | Bauri, A. K.; Foro, Sabine; Nguyen Do, Nhu Quynh |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 463 - 466 |
| a | 7.2738 ± 0.0009 Å |
| b | 21.426 ± 0.002 Å |
| c | 8.0152 ± 0.0009 Å |
| α | 90° |
| β | 100.88 ± 0.01° |
| γ | 90° |
| Cell volume | 1226.7 ± 0.2 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241594.cif 2241594.hkl |
| 177597 | 2016-03-05 | cif/ hkl/ Adding structures of 2241594 via cif-deposit CGI script. |
2241594.cif 2241594.hkl |
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public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.