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Information card for entry 1546641
Preview
| Coordinates | 1546641.cif |
|---|---|
| Structure factors | 1546641.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Prop-2-ynyl 2-oxo-1-(prop-2-ynyl)-1,2-dihydroquinoline-4-carboxylate |
|---|---|
| Formula | C16 H11 N O3 |
| Calculated formula | C16 H11 N O3 |
| SMILES | O=c1n(c2c(c(c1)C(=O)OCC#C)cccc2)CC#C |
| Title of publication | Prop-2-ynyl 2-oxo-1-(prop-2-ynyl)-1,2-dihydroquinoline-4-carboxylate |
| Authors of publication | Filali Baba, Yassir; Kandri Rodi, Youssef; Jasinski, Jerry P.; Kaur, Manpreet; Ouzidan, Younes; Essassi, El Mokhtar |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x171072 |
| a | 7.307 ± 0.0011 Å |
| b | 8.7763 ± 0.0013 Å |
| c | 11.2927 ± 0.0013 Å |
| α | 91.059 ± 0.011° |
| β | 107.867 ± 0.012° |
| γ | 109.814 ± 0.014° |
| Cell volume | 642.36 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0738 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546641.cif 1546641.hkl |
| 199235 | 2017-07-25 | cif/ hkl/ Adding structures of 1546641 via cif-deposit CGI script. |
1546641.cif 1546641.hkl |
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Users of the data should acknowledge the original authors of the
structural data.