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Information card for entry 7232870
Preview
| Coordinates | 7232870.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H23 F3 O2 Se2 |
|---|---|
| Calculated formula | C29 H23 F3 O2 Se2 |
| Title of publication | Metal-free visible-light induced cyclization/substitution cascade reaction of alkyne-tethered cyclohexadienones and diselenides: access to 5-hydroxy-3-selenyl-4a,8a-dihydro-2H-chromen-6(5H)-ones |
| Authors of publication | Ma, Xian-Li; Wang, Qian; Feng, Xi-Yuan; Mo, Zu-Yu; Pan, Ying-Ming; Chen, Yan-Yan; Xin, Mao; Xu, Yan-Li |
| Journal of publication | Green Chemistry |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 13 |
| Pages of publication | 3547 |
| a | 14.2456 ± 0.0008 Å |
| b | 11.4003 ± 0.0006 Å |
| c | 15.7834 ± 0.0009 Å |
| α | 90° |
| β | 104.488 ± 0.006° |
| γ | 90° |
| Cell volume | 2481.8 ± 0.2 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232870.cif |
| 224616 | 2019-11-08 | cif/ Updating files of 7232870, 7232871 Original log message: Adding full bibliography for 7232870--7232871.cif. |
7232870.cif |
| 215727 | 2019-06-06 | cif/ Adding structures of 7232870, 7232871 via cif-deposit CGI script. |
7232870.cif |
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Users of the data should acknowledge the original authors of the
structural data.