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Information card for entry 7150789
Preview
| Coordinates | 7150789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C23 H21 N O3 |
|---|---|
| Calculated formula | C23 H21 N O3 |
| SMILES | C(=N(=O)[C@@H](Cc1ccccc1)C(=O)OC)(c1ccccc1)c1ccccc1 |
| Title of publication | Topically resolved intramolecular CH-π interactions in phenylalanine derivatives |
| Authors of publication | Jennings, W. Brian; McCarthy, Noel J. P.; Kelly, Padraig; Malone, John F. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2009 |
| Journal volume | 7 |
| Journal issue | 24 |
| Pages of publication | 5156 - 5162 |
| a | 9.729 ± 0.002 Å |
| b | 10.168 ± 0.002 Å |
| c | 18.965 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1876.1 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150789.cif |
| 180293 | 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 7/15/07. |
7150789.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150789.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150789.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7150789.cif |
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Users of the data should acknowledge the original authors of the
structural data.