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Information card for entry 7159904
Preview
| Coordinates | 7159904.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H10 N2 O2 |
|---|---|
| Calculated formula | C11 H10 N2 O2 |
| Title of publication | Nickel-catalysed Regio- and Stereoselective Hydrocyanation of Alkynoates and Its Mechanistic Insights Proposed by DFT Calculations |
| Authors of publication | Arai, Shigeru; Nakazawa, Koichi; Yang, Xiao-Fei; Nakajima, Masaya; Harada, Shinji; Nishida, Atsushi |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2024 |
| a | 25.82 ± 0.0006 Å |
| b | 6.09696 ± 0.00014 Å |
| c | 12.748 ± 0.0003 Å |
| α | 90° |
| β | 94.7721 ± 0.0017° |
| γ | 90° |
| Cell volume | 1999.88 ± 0.08 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 significantly intense reflections | 0.0425 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291244 (current) | 2024-04-17 | cif/ Adding structures of 7159904 via cif-deposit CGI script. |
7159904.cif |
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