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Information card for entry 7232098
Preview
| Coordinates | 7232098.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7a-hydroxy-9-phenyl-7a,8,9,10-tetrahydro-11H-benzo[f]naphtho[1,8-bc]oxepin-11-one |
|---|---|
| Formula | C23 H18 O3 |
| Calculated formula | C23 H18 O3 |
| Title of publication | O(−)⋯C interactions and bond formation in 1-naphtholate anions with peri-located electrophilic carbon centres |
| Authors of publication | Bristow, Jonathan C.; Addicoat, Matthew A.; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 6 |
| Pages of publication | 1009 |
| a | 6.9441 ± 0.0004 Å |
| b | 8.8146 ± 0.0004 Å |
| c | 14.8418 ± 0.0008 Å |
| α | 77.773 ± 0.004° |
| β | 78.744 ± 0.004° |
| γ | 76.371 ± 0.004° |
| Cell volume | 852.7 ± 0.08 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0936 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.1395 |
| Weighted residual factors for all reflections included in the refinement | 0.1519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| 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. |
7232098.cif |
| 223595 | 2019-11-07 | cif/ Updating files of 7232086, 7232087, 7232088, 7232089, 7232090, 7232091, 7232092, 7232093, 7232094, 7232095, 7232096, 7232097, 7232098, 7232099 Original log message: Adding full bibliography for 7232086--7232099.cif. |
7232098.cif |
| 212924 | 2019-01-11 | cif/ Adding structures of 7232086, 7232087, 7232088, 7232089, 7232090, 7232091, 7232092, 7232093, 7232094, 7232095, 7232096, 7232097, 7232098, 7232099 via cif-deposit CGI script. |
7232098.cif |
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Users of the data should acknowledge the original authors of the
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