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Information card for entry 1550555
Preview
| Coordinates | 1550555.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4j |
|---|---|
| Formula | C22 H17 N2 O0.5 |
| Calculated formula | C22 H16 N2 O0.5 |
| SMILES | O.n12c3ccccc3nc1c1ccccc1c(c2c1ccccc1)C |
| Title of publication | Nickel-Catalyzed Oxidative C-H/N-H Annulation of N-Heteroaromatic Compounds with Alkynes |
| Authors of publication | Obata, Atsushi; Sasagawa, Akane; Yamazaki, Ken; Ano, Yusuke; Chatani, Naoto |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 19.1394 ± 0.0008 Å |
| b | 8.9002 ± 0.0003 Å |
| c | 19.2392 ± 0.0008 Å |
| α | 90° |
| β | 107.39 ± 0.004° |
| γ | 90° |
| Cell volume | 3127.5 ± 0.2 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1453 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216710 (current) | 2019-07-03 | Fixing Z values and formulae |
1550555.cif |
| 213487 | 2019-02-05 | cif/ Adding structures of 1550555 via cif-deposit CGI script. |
1550555.cif |
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