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Information card for entry 1546667
Preview
| Coordinates | 1546667.cif |
|---|---|
| Structure factors | 1546667.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4<i>Z</i>)-4-(2-Oxopropylidene)-1,3-bis(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
|---|---|
| Formula | C18 H20 N2 O2 |
| Calculated formula | C18 H20 N2 O2 |
| SMILES | O=C1N(c2ccccc2NC(=C\C(=O)C)/C1CC=C)CC=C |
| Title of publication | (4<i>Z</i>)-4-(2-Oxopropylidene)-1,3-bis(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
| Authors of publication | Sebhaoui, Jihad; El Bakri, Youness; Rayni, Ibtissam; El Bourakadi, Khadija; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | x170493 |
| a | 8.6864 ± 0.0006 Å |
| b | 8.9925 ± 0.0006 Å |
| c | 10.9872 ± 0.0007 Å |
| α | 110.653 ± 0.001° |
| β | 95.111 ± 0.001° |
| γ | 104.723 ± 0.001° |
| Cell volume | 761.42 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0541 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1546667.cif 1546667.hkl |
| 199261 | 2017-07-25 | cif/ hkl/ Adding structures of 1546667 via cif-deposit CGI script. |
1546667.cif 1546667.hkl |
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Users of the data should acknowledge the original authors of the
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