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Information card for entry 1520614
Preview
| Coordinates | 1520614.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(benzyl(3-((4-methoxyphenyl)ethynyl)oxetan-3-yl)amino)phenol |
|---|---|
| Formula | C25 H23 N O3 |
| Calculated formula | C25 H23 N O3 |
| SMILES | O1CC(N(Cc2ccccc2)c2ccccc2O)(C1)C#Cc1ccc(OC)cc1 |
| Title of publication | Addition of Trifluoroborates to Oxetanyl N,O-Acetals: Entry into Spiro and Fused Saturated Heterocycles. |
| Authors of publication | Brady, Patrick B.; Carreira, Erick M. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 3350 - 3353 |
| a | 9.4141 ± 0.0007 Å |
| b | 23.293 ± 0.0014 Å |
| c | 9.0609 ± 0.0006 Å |
| α | 90° |
| β | 92.942 ± 0.003° |
| γ | 90° |
| Cell volume | 1984.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 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 | 0.0479 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520614.cif |
| 140260 | 2015-07-05 | cif/ Updating files of 1520614, 1520615 Original log message: Adding full bibliography for 1520614--1520615.cif. |
1520614.cif |
| 139435 | 2015-06-20 | cif/ Adding structures of 1520614 via cif-deposit CGI script. |
1520614.cif |
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Users of the data should acknowledge the original authors of the
structural data.