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Information card for entry 7211137
Preview
| Coordinates | 7211137.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Phenacetin hemi hydrobromide |
|---|---|
| Formula | C20 H27 Br N2 O4 |
| Calculated formula | C20 H27 Br N2 O4 |
| SMILES | O(c1ccc(NC(=[OH+])C)cc1)CC.O(CC)c1ccc(NC(=O)C)cc1.[Br-] |
| Title of publication | Synthon preference in O-protonated amide crystals – dominance of short strong hydrogen bonds |
| Authors of publication | Perumalla, Sathyanarayana Reddy; Sun, Changquan Calvin |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 44 |
| Pages of publication | 8941 |
| a | 13.3 ± 0.0007 Å |
| b | 12.1554 ± 0.0007 Å |
| c | 28.501 ± 0.0014 Å |
| α | 90° |
| β | 111.742 ± 0.002° |
| γ | 90° |
| Cell volume | 4279.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0423 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.0717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7211137.cif |
| 180442 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/11. |
7211137.cif |
| 125318 | 2014-10-14 | cif/7 Fixing some Z values and formulae |
7211137.cif |
| 90212 | 2013-11-17 | cif/ Adding structures of 7211127, 7211128, 7211129, 7211130, 7211131, 7211132, 7211133, 7211134, 7211135, 7211136, 7211137, 7211138 via cif-deposit CGI script. |
7211137.cif |
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