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Information card for entry 7122040
Preview
| Coordinates | 7122040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 Cl N O3 |
|---|---|
| Calculated formula | C26 H22 Cl N O3 |
| Title of publication | Formal [5+2] cycloaddition of vinylethylene carbonates to oxazol-5-(4H)-ones for the synthesis of 3,4-dihydrooxepin-2(7H)-ones. |
| Authors of publication | Zhao, Hong-Wu; Du, Juan; Guo, Jia-Ming; Feng, Ning-Ning; Wang, Li-Ru; Ding, Wan-Qiu; Song, Xiu-Qing |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 66 |
| Pages of publication | 9178 - 9181 |
| a | 9.588 ± 0.004 Å |
| b | 14.091 ± 0.007 Å |
| c | 15.915 ± 0.007 Å |
| α | 88.6 ± 0.02° |
| β | 78.027 ± 0.016° |
| γ | 88.2 ± 0.03° |
| Cell volume | 2102 ± 1.7 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.107 |
| Residual factor for significantly intense reflections | 0.0868 |
| Weighted residual factors for significantly intense reflections | 0.225 |
| Weighted residual factors for all reflections included in the refinement | 0.2348 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7122040.cif |
| 228335 | 2019-11-17 | cif/ Updating files of 7122040 Original log message: Adding full bibliography for 7122040.cif. |
7122040.cif |
| 209260 | 2018-07-26 | cif/ Adding structures of 7122040 via cif-deposit CGI script. |
7122040.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.