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Information card for entry 7132053
Preview
| Coordinates | 7132053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (Z)-3-(2-(hydroxy(phenyl)methyl)hex-1-en-1-yl)oxazolidin-2-one |
|---|---|
| Formula | C16 H21 N O3 |
| Calculated formula | C16 H21 N O3 |
| SMILES | O1CCN(C1=O)/C=C(CCCC)/C(O)c1ccccc1 |
| Title of publication | Benchtop Nickel-Catalyzed Reductive Coupling of Aldehydes with Alkynes and Ynamides |
| Authors of publication | Khamrai, Aankhi; Ganesh, Venkataraman |
| Journal of publication | Chemical Communications |
| Year of publication | 2023 |
| a | 11.4074 ± 0.0002 Å |
| b | 8.1039 ± 0.0002 Å |
| c | 31.1224 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2877.09 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 119.9 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285860 (current) | 2023-08-25 | cif/ Adding structures of 7132053 via cif-deposit CGI script. |
7132053.cif |
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