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Information card for entry 1547505
Preview
| Coordinates | 1547505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 N O3 |
|---|---|
| Calculated formula | C18 H17 N O3 |
| SMILES | C1(c2ccccc2)N(c2c(cccc2)O1)/C=C/C(=O)OCC |
| Title of publication | Base-Free and Catalyst-Free Synthesis of Functionalized Dihydrobenzoxazoles via Vinylogous Carbonate to Carbamate Rearrangement. |
| Authors of publication | Das, Tamal Kanti; Mondal, Santigopal; Gonnade, Rajesh G.; Biju, Akkattu T. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 20 |
| Pages of publication | 5597 - 5600 |
| a | 9.8851 ± 0.0004 Å |
| b | 5.5559 ± 0.0002 Å |
| c | 27.8824 ± 0.0011 Å |
| α | 90° |
| β | 94.53 ± 0.002° |
| γ | 90° |
| Cell volume | 1526.54 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1547505.cif |
| 202818 | 2017-11-07 | cif/ Updating files of 1547505 Original log message: Adding full bibliography for 1547505.cif. |
1547505.cif |
| 201563 | 2017-10-03 | cif/ Adding structures of 1547505 via cif-deposit CGI script. |
1547505.cif |
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Users of the data should acknowledge the original authors of the
structural data.