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Information card for entry 7122377
Preview
| Coordinates | 7122377.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H28 Cl N O5 S |
|---|---|
| Calculated formula | C31 H28 Cl N O5 S |
| Title of publication | 1,4-Conjugate addition/esterification of ortho-quinone methides in a multicomponent reaction. |
| Authors of publication | Chen, Renjie; Liu, Yu; Cui, Sunliang |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 83 |
| Pages of publication | 11753 - 11756 |
| a | 10.9353 ± 0.0014 Å |
| b | 12.3322 ± 0.0018 Å |
| c | 12.6739 ± 0.0018 Å |
| α | 65.821 ± 0.014° |
| β | 76.706 ± 0.012° |
| γ | 64.368 ± 0.013° |
| Cell volume | 1402.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1492 |
| Residual factor for significantly intense reflections | 0.0739 |
| Weighted residual factors for significantly intense reflections | 0.189 |
| Weighted residual factors for all reflections included in the refinement | 0.2307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
7122377.cif |
| 228094 | 2019-11-17 | cif/ Updating files of 7122377 Original log message: Adding full bibliography for 7122377.cif. |
7122377.cif |
| 211182 | 2018-09-27 | cif/ Adding structures of 7122377 via cif-deposit CGI script. |
7122377.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.