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Information card for entry 1544286
Preview
| Coordinates | 1544286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H21 N O |
|---|---|
| Calculated formula | C23 H21 N O |
| Title of publication | The Aryne [2,3] Stevens Rearrangement. |
| Authors of publication | Roy, Tony; Thangaraj, Manikandan; Kaicharla, Trinadh; Kamath, Rupa V.; Gonnade, Rajesh G.; Biju, Akkattu T. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 20 |
| Pages of publication | 5428 |
| a | 10.2062 ± 0.0006 Å |
| b | 13.2507 ± 0.0008 Å |
| c | 13.9258 ± 0.0008 Å |
| α | 91.429 ± 0.002° |
| β | 104.805 ± 0.002° |
| γ | 98.033 ± 0.002° |
| Cell volume | 1799.3 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1215 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1544286.cif |
| 187964 | 2016-11-06 | cif/ Updating files of 1544286 Original log message: Adding full bibliography for 1544286.cif. |
1544286.cif |
| 187319 | 2016-10-14 | cif/ Adding structures of 1544286 via cif-deposit CGI script. |
1544286.cif |
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Users of the data should acknowledge the original authors of the
structural data.