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Information card for entry 2243209
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| Coordinates | 2243209.cif |
|---|---|
| Structure factors | 2243209.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Methyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one |
|---|---|
| Formula | C11 H10 N2 O |
| Calculated formula | C11 H10 N2 O |
| SMILES | O=C1N(c2c(N1CC#C)cccc2)C |
| Title of publication | Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1-methyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one |
| Authors of publication | Saber, Asmaa; Srhir, Mohamed; Hökelek, Tuncer; Mague, Joel T.; Hamou Ahabchane, Noureddine; Sebbar, Nada Kheira; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| Pages of publication | 1940 - 1946 |
| a | 7.1507 ± 0.0003 Å |
| b | 8.8177 ± 0.0004 Å |
| c | 15.4602 ± 0.0007 Å |
| α | 90° |
| β | 97.914 ± 0.002° |
| γ | 90° |
| Cell volume | 965.52 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0355 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 244828 (current) | 2019-11-30 | cif/ hkl/ Adding structures of 2243209 via cif-deposit CGI script. |
2243209.cif 2243209.hkl |
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Users of the data should acknowledge the original authors of the
structural data.