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Information card for entry 1553203
Preview
| Coordinates | 1553203.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TNY-TE-09 |
|---|---|
| Chemical name | Benzoic acid 2-(cyclohexyl-phenyl-amino)-1-phenyl-ethyl ester |
| Formula | C27 H29 N O2 |
| Calculated formula | C27 H29 N O2 |
| SMILES | O(C(=O)c1ccccc1)C(CN(C1CCCCC1)c1ccccc1)c1ccccc1 |
| Title of publication | Employing carboxylic acids in aryne multicomponent coupling triggered by aziridines/azetidines |
| Authors of publication | Roy, Tony; Bhojgude, Sachin Suresh; Kaicharla, Trinadh; Thangaraj, Manikandan; Garai, Bikash; Biju, Akkattu T. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | 71 |
| a | 15.5737 ± 0.0005 Å |
| b | 12.7774 ± 0.0004 Å |
| c | 11.4615 ± 0.0003 Å |
| α | 90° |
| β | 91.399 ± 0.003° |
| γ | 90° |
| Cell volume | 2280.06 ± 0.12 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| 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 | 0.118 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1884 |
| Weighted residual factors for all reflections included in the refinement | 0.2219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553203.cif |
| 233691 | 2019-11-23 | cif/ Adding structures of 1553203 via cif-deposit CGI script. |
1553203.cif |
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Users of the data should acknowledge the original authors of the
structural data.