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Information card for entry 1542352
Preview
| Coordinates | 1542352.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H72 N4 O19 |
|---|---|
| Calculated formula | C52 H72 N4 O19 |
| Title of publication | Two Routes to 4-Fluorobenzisoxazol-3-one in the Synthesis of a 5-HT4Partial Agonist |
| Authors of publication | Widlicka, Daniel W.; Murray, John C.; Coffman, Karen J.; Xiao, Chunguang; Brodney, Michael A.; Rainville, Joseph P.; Samas, Brian |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2016 |
| Journal volume | 20 |
| Journal issue | 2 |
| Pages of publication | 233 |
| a | 11.4197 ± 0.0002 Å |
| b | 15.8645 ± 0.0003 Å |
| c | 16.2611 ± 0.0004 Å |
| α | 66.72 ± 0.001° |
| β | 86.95 ± 0.001° |
| γ | 71.548 ± 0.001° |
| Cell volume | 2558.26 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542352.cif |
| 177427 | 2016-03-04 | cif/ Updating files of 1542352 Original log message: Adding full bibliography for 1542352.cif. |
1542352.cif |
| 175432 | 2016-02-03 | cif/ Adding structures of 1542352 via cif-deposit CGI script. |
1542352.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.