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Information card for entry 1546662
Preview
| Coordinates | 1546662.cif |
|---|---|
| Structure factors | 1546662.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(Cyclohex-1-en-1-yl)-3-[(1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one |
|---|---|
| Formula | C22 H21 N5 O |
| Calculated formula | C22 H21 N5 O |
| SMILES | c1ccccc1n1nnc(c1)CN1c2ccccc2N(C1=O)C1=CCCCC1 |
| Title of publication | 1-(Cyclohex-1-en-1-yl)-3-[(1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one |
| Authors of publication | Adardour, Mohamed; Loughzail, Mohamed; Dahaoui, Slimane; Baouid, Abdesselam; Berraho, Moha |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | x170907 |
| a | 8.5878 ± 0.0008 Å |
| b | 9.0603 ± 0.0008 Å |
| c | 12.8566 ± 0.0012 Å |
| α | 85.076 ± 0.007° |
| β | 82.558 ± 0.007° |
| γ | 70.917 ± 0.008° |
| Cell volume | 936.4 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0714 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.1428 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
1546662.cif 1546662.hkl |
| 199256 | 2017-07-25 | cif/ hkl/ Adding structures of 1546662 via cif-deposit CGI script. |
1546662.cif 1546662.hkl |
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Users of the data should acknowledge the original authors of the
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