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Information card for entry 1543729
Preview
| Coordinates | 1543729.cif |
|---|---|
| Structure factors | 1543729.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4<i>E</i>)-1-Decyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
|---|---|
| Formula | C22 H32 N2 O2 |
| Calculated formula | C22 H32 N2 O2 |
| SMILES | O=C1N(c2c(N/C(=C\C(=O)C)C1)cccc2)CCCCCCCCCC |
| Title of publication | (4<i>E</i>)-1-Decyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
| Authors of publication | Sebhaoui, Jihad; Zang Ondo, Cherryl Mirabelle; El Bakri, Youness; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161174 |
| a | 8.4132 ± 0.0014 Å |
| b | 8.487 ± 0.0014 Å |
| c | 16.67 ± 0.003 Å |
| α | 83.56 ± 0.002° |
| β | 85.919 ± 0.002° |
| γ | 62.599 ± 0.002° |
| Cell volume | 1049.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0717 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
1543729.cif 1543729.hkl |
| 184630 | 2016-07-23 | cif/ hkl/ Adding structures of 1543729 via cif-deposit CGI script. |
1543729.cif 1543729.hkl |
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Users of the data should acknowledge the original authors of the
structural data.