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Information card for entry 1549346
Preview
| Coordinates | 1549346.cif |
|---|---|
| Structure factors | 1549346.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>R</i>,4<i>Z</i>)-1,3-Diethyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
|---|---|
| Formula | C16 H20 N2 O2 |
| Calculated formula | C16 H20 N2 O2 |
| SMILES | O=C1N(c2ccccc2NC(=C\C(=O)C)/C1CC)CC |
| Title of publication | (3<i>R</i>,4<i>Z</i>)-1,3-Diethyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
| Authors of publication | El Foujji, Laila; Sebhaoui, Jihad; El Bakri, Youness; El Ghayati, L'houssaine; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | x180515 |
| a | 8.8546 ± 0.0002 Å |
| b | 8.9841 ± 0.0002 Å |
| c | 9.5523 ± 0.0002 Å |
| α | 98.481 ± 0.001° |
| β | 96.412 ± 0.001° |
| γ | 106.772 ± 0.001° |
| Cell volume | 710 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0404 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207577 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 1549346 via cif-deposit CGI script. |
1549346.cif 1549346.hkl |
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Users of the data should acknowledge the original authors of the
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