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Information card for entry 7122045
Preview
| Coordinates | 7122045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H27 N O4 |
|---|---|
| Calculated formula | C32 H27 N O4 |
| Title of publication | Metal-free naphthannulation reactions of yne-allenone esters for accessing polycyclic aromatic hydrocarbons. |
| Authors of publication | Sha, Hong-Kai; Xu, Ting; Liu, Feng; Tang, Bu-Zheng; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 74 |
| Pages of publication | 10415 - 10418 |
| a | 11.6289 ± 0.0009 Å |
| b | 10.409 ± 0.0008 Å |
| c | 22.0032 ± 0.0019 Å |
| α | 90° |
| β | 101.519 ± 0.002° |
| γ | 90° |
| Cell volume | 2609.7 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1392 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1672 |
| Weighted residual factors for all reflections included in the refinement | 0.1914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7122045.cif |
| 228207 | 2019-11-17 | cif/ Updating files of 7122045 Original log message: Adding full bibliography for 7122045.cif. |
7122045.cif |
| 209264 | 2018-07-26 | cif/ Adding structures of 7122045 via cif-deposit CGI script. |
7122045.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.