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Information card for entry 4101786
Preview
| Coordinates | 4101786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H23 N O3 |
|---|---|
| Calculated formula | C22 H23 N O3 |
| SMILES | c12ccccc1[C@H]1C(=C[C@@H]([C@@]1(C)N2C)c1ccc(cc1)OC)C(=O)OC |
| Title of publication | Rhodium-Catalyzed [3 + 2] Annulation of Indoles |
| Authors of publication | Yajing Lian; Huw M. L. Davies |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 440 - 441 |
| a | 10.6326 ± 0.0009 Å |
| b | 5.7924 ± 0.0005 Å |
| c | 15.5841 ± 0.0014 Å |
| α | 90° |
| β | 107.396 ± 0.006° |
| γ | 90° |
| Cell volume | 915.9 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0589 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.1062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4101786.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4101786.cif |
| 178763 | 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 4/10/17. |
4101786.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101786.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101786.cif |
| 24604 | 2011-09-06 | ../uploads/cif-deposit/cod/cif Adding structures of 4101786 via cif-deposit CGI script. |
4101786.cif |
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Users of the data should acknowledge the original authors of the
structural data.