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Information card for entry 1540603
Preview
| Coordinates | 1540603.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 B N3 O |
|---|---|
| Calculated formula | C15 H12 B N3 O |
| SMILES | O1N=C(NB1c1cn2ccccc2c1)c1ccccc1 |
| Title of publication | Condensation-Driven Assembly of Boron-Containing Bis(Heteroaryl) Motifs Using a Linchpin Approach. |
| Authors of publication | Adachi, Shinya; Liew, Sean K.; Lee, C. Frank; Lough, Alan; He, Zhi; Denis, Jeffrey D St; Poda, Gennady; Yudin, Andrei K. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 22 |
| Pages of publication | 5594 - 5597 |
| a | 7.6982 ± 0.0002 Å |
| b | 5.5273 ± 0.0002 Å |
| c | 29.041 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1235.7 ± 0.06 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.196 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170753 (current) | 2015-12-06 | cif/ Adding structures of 1540603 via cif-deposit CGI script. |
1540603.cif |
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Users of the data should acknowledge the original authors of the
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