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Information card for entry 1553221
Preview
| Coordinates | 1553221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 O3 |
|---|---|
| Calculated formula | C14 H12 O3 |
| SMILES | O=C1C2=C(CCCC2)c2c1cc1OCOc1c2 |
| Title of publication | A photo-induced C–C bond formation methodology to construct tetrahydrofluorenones and their related structures |
| Authors of publication | Cai, Shujun; Xiao, Zheming; Ou, Jinjie; Shi, Yingbo; Gao, Shuanhu |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | 354 |
| a | 15.9874 ± 0.0007 Å |
| b | 10.2887 ± 0.0004 Å |
| c | 13.7969 ± 0.0006 Å |
| α | 90° |
| β | 108.28 ± 0.001° |
| γ | 90° |
| Cell volume | 2154.92 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1169 |
| Weighted residual factors for all reflections included in the refinement | 0.1317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553221.cif |
| 233715 | 2019-11-23 | cif/ Adding structures of 1553219, 1553220, 1553221, 1553222 via cif-deposit CGI script. |
1553221.cif |
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Users of the data should acknowledge the original authors of the
structural data.