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Information card for entry 7152022
Preview
| Coordinates | 7152022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H20 N2 O3 |
|---|---|
| Calculated formula | C16 H20 N2 O3 |
| SMILES | O=N(=O)[C@@H]1[C@H](NC(=O)C)C(=C[C@@H]([C@H]1c1ccccc1)C)C.O=N(=O)[C@H]1[C@@H](NC(=O)C)C(=C[C@H]([C@@H]1c1ccccc1)C)C |
| Title of publication | Practical three-component synthesis of crowded arenes with donor-acceptor substitution. |
| Authors of publication | Fichtler, Robert; Neudörfl, Jörg-M; Jacobi von Wangelin, Axel |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 20 |
| Pages of publication | 7224 - 7236 |
| a | 11.9261 ± 0.0005 Å |
| b | 17.9405 ± 0.0014 Å |
| c | 15.2365 ± 0.0011 Å |
| α | 90° |
| β | 96.061 ± 0.004° |
| γ | 90° |
| Cell volume | 3241.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.116 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| 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. |
7152022.cif |
| 180306 | 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 7/15/20. |
7152022.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152022.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7152022.cif |
| 28175 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7152015, 7152016, 7152017, 7152018, 7152019, 7152020, 7152021, 7152022 via cif-deposit CGI script. |
7152022.cif |
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Users of the data should acknowledge the original authors of the
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