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Information card for entry 2311825
Preview
| Coordinates | 2311825.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(4-Bromo-3-methylphenyl)-2-phenylacetamide |
|---|---|
| Formula | C15 H14 Br N O |
| Calculated formula | C15 H14 Br N O |
| SMILES | C(=O)(Nc1cc(c(Br)cc1)C)Cc1ccccc1 |
| Title of publication | Halogenated C,N-diarylacetamides: molecular conformations and supramolecular assembly. |
| Authors of publication | Nayak, Prakash S.; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Kaur, Manpreet; Yathirajan, Hemmige S.; Glidewell, Christopher |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | Pt 9 |
| Pages of publication | 889 - 894 |
| a | 4.9995 ± 0.0003 Å |
| b | 10.8392 ± 0.0004 Å |
| c | 12.7301 ± 0.0007 Å |
| α | 108.149 ± 0.004° |
| β | 91.968 ± 0.005° |
| γ | 90.31 ± 0.004° |
| Cell volume | 655.05 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311825.cif |
| 246128 | 2019-12-26 | cif/ Adding structures of 2311824, 2311825, 2311826, 2311827 via cif-deposit CGI script. |
2311825.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.