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Information card for entry 7154198
Preview
| Coordinates | 7154198.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H25 N O4 |
|---|---|
| Calculated formula | C20 H25 N O4 |
| SMILES | [C@H]1([C@@](C(=O)Oc2c1cccc2)(C#N)OOC(C)(C)C)C1CCCCC1.[C@@H]1([C@](C(=O)Oc2c1cccc2)(C#N)OOC(C)(C)C)C1CCCCC1 |
| Title of publication | Copper(i)-promoted cycloalkylation-peroxidation of unactivated alkenes via sp(3) C-H functionalisation. |
| Authors of publication | Banerjee, Arghya; Santra, Sourav Kumar; Mishra, Aniket; Khatun, Nilufa; Patel, Bhisma K. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 1307 - 1312 |
| a | 9.6382 ± 0.0007 Å |
| b | 12.519 ± 0.0009 Å |
| c | 16.1542 ± 0.0012 Å |
| α | 90° |
| β | 101.439 ± 0.002° |
| γ | 90° |
| Cell volume | 1910.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154198.cif |
| 180327 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/41. |
7154198.cif |
| 133529 | 2015-03-06 | cif/ Updating files of 7154198, 7154199, 7154200 Original log message: Adding full bibliography for 7154198--7154200.cif. |
7154198.cif |
| 127549 | 2014-11-20 | cif/ Adding structures of 7154198, 7154199, 7154200 via cif-deposit CGI script. |
7154198.cif |
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