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Information card for entry 4104997
Preview
| Coordinates | 4104997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H19 N |
|---|---|
| Calculated formula | C14 H19 N |
| SMILES | [C@@H]12CCC[C@@H](C1)C[C@H](c1ccccc1)N2.[C@H]12CCC[C@H](C1)C[C@@H](c1ccccc1)N2 |
| Title of publication | Mn(III)-Mediated Reactions of Cyclopropanols with Vinyl Azides: Synthesis of Pyridine and 2-Azabicyclo[3.3.1]non-2-en-1-ol Derivatives |
| Authors of publication | Yi-Feng Wang; Shunsuke Chiba |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 12570 - 12572 |
| a | 5.9335 ± 0.0003 Å |
| b | 9.0893 ± 0.0004 Å |
| c | 10.6193 ± 0.0005 Å |
| α | 85.05 ± 0.002° |
| β | 81.807 ± 0.002° |
| γ | 79.992 ± 0.002° |
| Cell volume | 557.13 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104997.cif |
| 178795 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49. |
4104997.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104997.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104997.cif |
| 30174 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4104997 via cif-deposit CGI script. |
4104997.cif |
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Users of the data should acknowledge the original authors of the
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