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Information card for entry 1547489
Preview
| Coordinates | 1547489.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H14 O4 |
|---|---|
| Calculated formula | C15 H14 O4 |
| SMILES | O=C1CC2(C(=C1)OC)CCc1cccc(O)c1C2=O |
| Title of publication | Total Synthesis of the Proposed Structure of (±)-Nidemone. |
| Authors of publication | Hsu, Day-Shin; Yeh, Jen-Yu; Cheng, Chiao-Yun |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 20 |
| Pages of publication | 5549 - 5552 |
| a | 12.1023 ± 0.0003 Å |
| b | 8.2733 ± 0.0002 Å |
| c | 13.0573 ± 0.0004 Å |
| α | 90° |
| β | 105.335 ± 0.002° |
| γ | 90° |
| Cell volume | 1260.83 ± 0.06 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0826 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547489.cif |
| 202823 | 2017-11-07 | cif/ Updating files of 1547489 Original log message: Adding full bibliography for 1547489.cif. |
1547489.cif |
| 201531 | 2017-09-30 | cif/ Adding structures of 1547489 via cif-deposit CGI script. |
1547489.cif |
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Users of the data should acknowledge the original authors of the
structural data.