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Information card for entry 4033807
Preview
| Coordinates | 4033807.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H18 N2 O2 |
|---|---|
| Calculated formula | C10 H18 N2 O2 |
| SMILES | O=C(NC1CCC(NC(=O)C)CC1)C |
| Title of publication | Reductive Amination of Ketonic Compounds Catalyzed by Cp*Ir(III) Complexes Bearing a Picolinamidato Ligand. |
| Authors of publication | Tanaka, Kouichi; Miki, Takashi; Murata, Kunihiko; Yamaguchi, Ayumi; Kayaki, Yoshihito; Kuwata, Shigeki; Ikariya, Takao; Watanabe, Masahito |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 17 |
| Pages of publication | 10962 - 10977 |
| a | 9.4429 ± 0.0016 Å |
| b | 9.4429 ± 0.0016 Å |
| c | 24.644 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2197.5 ± 0.6 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0685 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.152 |
| Weighted residual factors for all reflections included in the refinement | 0.1593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033807.cif |
| 222382 | 2019-11-04 | cif/ Adding structures of 4033806, 4033807 via cif-deposit CGI script. |
4033807.cif |
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Users of the data should acknowledge the original authors of the
structural data.