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Information card for entry 4106135
Preview
| Coordinates | 4106135.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H25 N O3 S |
|---|---|
| Calculated formula | C27 H25 N O3 S |
| SMILES | S(=O)(=O)(N1C[C@@H]2[C@@H](/C=C/c3ccccc3)[C@@]2(C1)C(=O)c1ccccc1)c1ccc(C)cc1.S(=O)(=O)(N1C[C@H]2[C@H](/C=C/c3ccccc3)[C@]2(C1)C(=O)c1ccccc1)c1ccc(C)cc1 |
| Title of publication | An Atom-Economic Synthesis of Bicyclo[3.1.0]hexanes by Rhodium N-Heterocyclic Carbene-Catalyzed Diastereoselective Tandem Hetero-[5 + 2] Cycloaddition/Claisen Rearrangement Reaction of Vinylic Oxiranes with Alkynes |
| Authors of publication | Jian-Jun Feng; Junliang Zhang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 7304 - 7307 |
| a | 12.7395 ± 0.0004 Å |
| b | 5.5981 ± 0.0002 Å |
| c | 32.0262 ± 0.0011 Å |
| α | 90° |
| β | 96.383 ± 0.001° |
| γ | 90° |
| Cell volume | 2269.85 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0606 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
4106135.cif |
| 178807 | 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 4/10/61. |
4106135.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106135.cif |
| 52926 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106135 via cif-deposit CGI script. |
4106135.cif |
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