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Information card for entry 7115924
Preview
| Coordinates | 7115924.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H21 N |
|---|---|
| Calculated formula | C21 H21 N |
| SMILES | N#C[C@@](CC=C)([C@H]1CCCc2ccccc12)c1ccccc1.N#C[C@](CC=C)([C@@H]1CCCc2ccccc12)c1ccccc1 |
| Title of publication | Retro-Claisen benzylation: direct use of benzyl alcohols in Pd-catalyzed couplings with nitriles |
| Authors of publication | Tapan Maji; Kinthada Ramakumar; Jon A. Tunge |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 14045 |
| a | 6.904 ± 0.0006 Å |
| b | 28.724 ± 0.002 Å |
| c | 8.0911 ± 0.0007 Å |
| α | 90° |
| β | 90.129 ± 0.002° |
| γ | 90° |
| Cell volume | 1604.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.028 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Duplicate of | 7115923 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
7115924.cif |
| 180273 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59. |
7115924.cif |
| 128134 | 2014-12-04 | cif/ Adding structures of 7115923, 7115924 via cif-deposit CGI script. |
7115924.cif |
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Users of the data should acknowledge the original authors of the
structural data.