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Information card for entry 7121840
Preview
| Coordinates | 7121840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H18 O4 |
|---|---|
| Calculated formula | C17 H18 O4 |
| Title of publication | Asymmetric synthesis of functionalized tetrahydrofluorenones via an NHC-catalyzed homoenolate Michael addition. |
| Authors of publication | Shu, Tao; Li, Sun; Chen, Xiang-Yu; Liu, Qiang; von Essen, Carolina; Rissanen, Kari; Enders, Dieter |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 55 |
| Pages of publication | 7661 - 7664 |
| a | 7.69761 ± 0.00017 Å |
| b | 12.2794 ± 0.0002 Å |
| c | 8.18769 ± 0.00018 Å |
| α | 90° |
| β | 110.677 ± 0.003° |
| γ | 90° |
| Cell volume | 724.07 ± 0.03 Å3 |
| Cell temperature | 120.01 ± 0.1 K |
| Ambient diffraction temperature | 120.01 ± 0.1 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121840.cif |
| 228058 | 2019-11-17 | cif/ Updating files of 7121840 Original log message: Adding full bibliography for 7121840.cif. |
7121840.cif |
| 208394 | 2018-06-15 | cif/ Adding structures of 7121840 via cif-deposit CGI script. |
7121840.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.