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Information card for entry 4109543
Preview
| Coordinates | 4109543.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H19 Cl N2 O2 |
|---|---|
| Calculated formula | C21 H19 Cl N2 O2 |
| SMILES | Clc1ccc([C@]2(N(C(=O)N([C@@]32c2ccccc2C(=O)C=C3)C)C)C)cc1 |
| Title of publication | Substituted Diarylmethylamines by Stereospecific Intramolecular Electrophilic Arylation of Lithiated Ureas |
| Authors of publication | Jonathan Clayden; Jérémy Dufour; Damian M. Grainger; Madeleine Helliwell |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 7488 - 7489 |
| a | 7.8274 ± 0.0008 Å |
| b | 28.355 ± 0.003 Å |
| c | 8.0627 ± 0.0008 Å |
| α | 90° |
| β | 97.861 ± 0.002° |
| γ | 90° |
| Cell volume | 1772.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0495 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
4109543.cif |
| 178841 | 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 4/10/95. |
4109543.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109543.cif |
| 58320 | 2012-05-28 | cif/ Adding structures of 4109543 via cif-deposit CGI script. |
4109543.cif |
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Users of the data should acknowledge the original authors of the
structural data.