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Information card for entry 7132701
Preview
| Coordinates | 7132701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H16 Cl N O3 |
|---|---|
| Calculated formula | C13 H16 Cl N O3 |
| SMILES | Clc1ccc(C(=O)NC(C(=O)O)CC(C)C)cc1 |
| Title of publication | Dual space divergence in small molecule quasiracemates: benzoyl leucine and phenylalanine assemblies. |
| Authors of publication | Koch, Katelyn N.; Teo, Aaron J.; Wheeler, Kraig A. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2024 |
| Journal volume | 60 |
| Journal issue | 20 |
| Pages of publication | 2800 - 2803 |
| a | 8.5014 ± 0.0004 Å |
| b | 16.7568 ± 0.0008 Å |
| c | 10.0698 ± 0.0005 Å |
| α | 90° |
| β | 105.68 ± 0.003° |
| γ | 90° |
| Cell volume | 1381.12 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0821 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1428 |
| Weighted residual factors for all reflections included in the refinement | 0.157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290821 (current) | 2024-04-05 | cif/ Updating files of 7132699, 7132700, 7132701, 7132702, 7132703, 7132704, 7132705, 7132706, 7132707, 7132708, 7132709, 7132710, 7132711, 7132712, 7132713, 7132714, 7132715 Original log message: Adding full bibliography for 7132699--7132715.cif. |
7132701.cif |
| 289790 | 2024-02-13 | cif/ Adding structures of 7132699, 7132700, 7132701, 7132702, 7132703, 7132704, 7132705, 7132706, 7132707, 7132708, 7132709, 7132710, 7132711, 7132712, 7132713, 7132714, 7132715 via cif-deposit CGI script. |
7132701.cif |
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Users of the data should acknowledge the original authors of the
structural data.