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Information card for entry 1559478
Preview
| Coordinates | 1559478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | rac-Methyl 5-(Benzoylamino)-4-ethoxy-2-methylcyclohexa-1,5-diene-1-carboxylate |
|---|---|
| Formula | C18 H21 N O4 |
| Calculated formula | C18 H21 N O4 |
| SMILES | O(C1C(=CC(=C(C1)C)C(=O)OC)NC(=O)c1ccccc1)CC |
| Title of publication | Supramolecular Diversity of Oxabicyclo[2.2.2]octenes Formed between Substituted 2H-Pyran-2-ones and Vinyl-Moiety-Containing Dienophiles |
| Authors of publication | Kranjc, Krištof; Juranovič, Amadej; Kočevar, Marijan; Perdih, Franc |
| Journal of publication | Symmetry |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 1714 |
| a | 12.1827 ± 0.0003 Å |
| b | 14.8081 ± 0.0004 Å |
| c | 18.6214 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3359.35 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.094 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1431 |
| Weighted residual factors for all reflections included in the refinement | 0.1709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
1559478.cif |
| 259008 | 2020-11-06 | cif/ Adding structures of 1559478 via cif-deposit CGI script. |
1559478.cif |
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Users of the data should acknowledge the original authors of the
structural data.