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Information card for entry 1544438
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| Coordinates | 1544438.cif |
|---|---|
| Structure factors | 1544438.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>Z</i>)-1-Dodecyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
|---|---|
| Formula | C24 H36 N2 O2 |
| Calculated formula | C24 H36 N2 O2 |
| SMILES | O=C1N(c2ccccc2NC(=C\C(=O)C)/C1)CCCCCCCCCCCC |
| Title of publication | (4<i>Z</i>)-1-Dodecyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
| Authors of publication | Sebhaoui, Jihad; El Bakri, Youness; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161696 |
| a | 8.2589 ± 0.0009 Å |
| b | 8.3715 ± 0.0009 Å |
| c | 18.097 ± 0.002 Å |
| α | 87.327 ± 0.006° |
| β | 82.242 ± 0.006° |
| γ | 63.248 ± 0.007° |
| Cell volume | 1106.9 ± 0.2 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 | 0.0636 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187749 (current) | 2016-11-02 | cif/ hkl/ Adding structures of 1544438 via cif-deposit CGI script. |
1544438.cif 1544438.hkl |
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Users of the data should acknowledge the original authors of the
structural data.