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Information card for entry 1555015
Preview
| Coordinates | 1555015.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 O3 |
|---|---|
| Calculated formula | C15 H16 O3 |
| SMILES | Oc1c(cc(cc1COCC#C)C)COCC#C |
| Title of publication | Dual-directional alkyne-terminated macrocycles: Enroute to non-aggregating molecular platforms |
| Authors of publication | Husain, Ali; Ganesan, Asaithampi; Ghazal, Basma; Durmuş, Mahmut; Zhang, Xian-Fu; Makhseed, Saad |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 18 |
| Pages of publication | 3192 |
| a | 4.6619 ± 0.0004 Å |
| b | 23.4349 ± 0.0019 Å |
| c | 12.2946 ± 0.0013 Å |
| α | 90° |
| β | 97.466 ± 0.006° |
| γ | 90° |
| Cell volume | 1331.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0936 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1555015.cif |
| 238272 | 2019-11-24 | cif/ Adding structures of 1555013, 1555014, 1555015, 1555016, 1555017 via cif-deposit CGI script. |
1555015.cif |
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Users of the data should acknowledge the original authors of the
structural data.