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Information card for entry 1545303
Preview
| Coordinates | 1545303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H16 O3 |
|---|---|
| Calculated formula | C12 H16 O3 |
| SMILES | O1C(=O)C[C@H]2[C@@H]1CC[C@@]1(CCC(=O)[C@H]21)C.O1C(=O)C[C@@H]2[C@H]1CC[C@]1(CCC(=O)[C@@H]21)C |
| Title of publication | Formal Synthesis of (±)-Aplykurodinone-1 through a Hetero-Pauson-Khand Cycloaddition Approach. |
| Authors of publication | Tao, Cheng; Zhang, Jing; Chen, Xiaoming; Wang, Huifei; Li, Yun; Cheng, Bin; Zhai, Hongbin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 5 |
| Pages of publication | 1056 - 1059 |
| a | 12.17 ± 0.006 Å |
| b | 11.066 ± 0.006 Å |
| c | 8.455 ± 0.004 Å |
| α | 90° |
| β | 109.476 ± 0.01° |
| γ | 90° |
| Cell volume | 1073.5 ± 0.9 Å3 |
| Cell temperature | 566 ± 2 K |
| Ambient diffraction temperature | 566 ± 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 | 0.0973 |
| Residual factor for significantly intense reflections | 0.0866 |
| Weighted residual factors for significantly intense reflections | 0.2872 |
| Weighted residual factors for all reflections included in the refinement | 0.3137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211418 (current) | 2018-10-12 | cif/ Removing the _chemical_name_systematic data item in entries 1545303, 1545441, 1546860, 1546861, 1546862, 1546863, 4345178, 4345179, 4345180, 7041086, 7041087, 7044927, 7044928, 7044929, 7044930, 7044932, 7045258, 7226947 since it contains the summary chemical formula instead of the systematic chemical name. |
1545303.cif |
| 211196 | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
1545303.cif |
| 193639 | 2017-03-04 | cif/ Updating files of 1545303 Original log message: Adding full bibliography for 1545303.cif. |
1545303.cif |
| 192427 | 2017-02-22 | cif/ Adding structures of 1545303 via cif-deposit CGI script. |
1545303.cif |
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