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Information card for entry 4036374
Preview
| Coordinates | 4036374.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74.5 H94 Fe4 Li4 N4 O8 |
|---|---|
| Calculated formula | C72 H88 Fe4 Li4 N4 O8 |
| SMILES | [Li]123[O]45[Li]6([O]1([c]17[cH]8[Fe]9%10%11%12%13%141([c]7(C1OC([C@@H]([N]2=1)C(C)C)(C)C)[cH]%10[cH]89)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141)[Li]12[O]76[Li]5([O]31[c]13[cH]5[Fe]689%10%11%121([c]3(C1OC([C@@H]([N]2=1)C(C)C)(C)C)[cH]8[cH]56)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)[N]1=C([c]23[Fe]5689%10%11%12([c]72[cH]5[cH]6[cH]38)[cH]2[cH]9[cH]%10[cH]%11[cH]%122)OC([C@@H]1C(C)C)(C)C)[N]1=C([c]23[Fe]56789%10%11([c]42[cH]5[cH]6[cH]37)[cH]2[cH]8[cH]9[cH]%10[cH]%112)OC([C@@H]1C(C)C)(C)C |
| Title of publication | Synthesis of Ferrocene Oxazoline N,O ligands and Their Application in Asymmetric Ethyl- and Phenylzinc Additions to Aldehydes. |
| Authors of publication | Nottingham, Chris; Benson, Robert; Müller-Bunz, Helge; Guiry, Patrick J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 20 |
| Pages of publication | 10163 - 10176 |
| a | 17.2354 ± 0.0002 Å |
| b | 25.5309 ± 0.0003 Å |
| c | 16.9029 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7437.87 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264764 (current) | 2021-05-03 | cif/4: Fixing some Z values and formulae |
4036374.cif |
| 234620 | 2019-11-23 | cif/ Adding structures of 4036372, 4036373, 4036374, 4036375, 4036376, 4036377 via cif-deposit CGI script. |
4036374.cif |
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Users of the data should acknowledge the original authors of the
structural data.