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Information card for entry 1553222
Preview
| Coordinates | 1553222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | no |
|---|---|
| Chemical name | 3-fluoro-6,7,8,9-tetrahydrobenzo[a]azulen-10(5H)-one |
| Formula | C14 H13 F O |
| Calculated formula | C14 H13 F O |
| SMILES | Fc1cc2C3=C(CCCCC3)C(=O)c2cc1 |
| 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 | 34.01 ± 0.05 Å |
| b | 9.158 ± 0.013 Å |
| c | 7.196 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2241 ± 6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.094 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
1553222.cif |
| 233715 | 2019-11-23 | cif/ Adding structures of 1553219, 1553220, 1553221, 1553222 via cif-deposit CGI script. |
1553222.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.