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Information card for entry 4027717
Preview
| Coordinates | 4027717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1S,2R)-2-{[(1R)-1-phenylethyl]amino}-1-(phenylethynyl)cyclohexanol hydrobromide |
|---|---|
| Formula | C22 H26 Br N O |
| Calculated formula | C22 H26 Br N O |
| SMILES | [Br-].[C@]1(O)(CCCC[C@H]1[NH2+][C@@H](c1ccccc1)C)C#Cc1ccccc1 |
| Title of publication | Highly Stereoselective and Scalable Synthesis of trans-Fused Octahydrocyclohepta[b]pyrrol-4(1H)-ones via the Aza-Cope-Mannich Rearrangement in Racemic and Enantiopure Forms |
| Authors of publication | Dmitry S. Belov; Evgeny R. Lukyanenko; Alexander V. Kurkin; Marina A. Yurovskaya |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 10125 - 10134 |
| a | 9.8448 ± 0.0011 Å |
| b | 10.711 ± 0.0018 Å |
| c | 10.5116 ± 0.0017 Å |
| α | 90° |
| β | 115 ± 0.01° |
| γ | 90° |
| Cell volume | 1004.6 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0395 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0863 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027717.cif |
| 178456 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77. |
4027717.cif |
| 81803 | 2013-04-17 | cif/ Adding structures of 4027717 via cif-deposit CGI script. |
4027717.cif |
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Users of the data should acknowledge the original authors of the
structural data.