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Information card for entry 1543662
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| Coordinates | 1543662.cif |
|---|---|
| Structure factors | 1543662.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 1-benzyl-2-(3-chlorophenyl)-1<i>H</i>-benzimidazole-5-carboxylate |
|---|---|
| Formula | C23 H19 Cl N2 O2 |
| Calculated formula | C23 H19 Cl N2 O2 |
| SMILES | Clc1cc(c2n(c3c(n2)cc(C(=O)OCC)cc3)Cc2ccccc2)ccc1 |
| Title of publication | Ethyl 1-benzyl-2-(3-chlorophenyl)-1<i>H</i>-benzimidazole-5-carboxylate |
| Authors of publication | Kumar, S. Madan; Manasa, D.; Kumar, Vasantha; Poojary, Boja; Byrappa, K.; Abdoh, M. M. M. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161068 |
| a | 11.145 ± 0.003 Å |
| b | 9.878 ± 0.002 Å |
| c | 18.355 ± 0.004 Å |
| α | 90° |
| β | 93.952 ± 0.007° |
| γ | 90° |
| Cell volume | 2015.9 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.159 |
| Residual factor for significantly intense reflections | 0.0776 |
| Weighted residual factors for significantly intense reflections | 0.1536 |
| Weighted residual factors for all reflections included in the refinement | 0.1846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71075 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. |
1543662.cif 1543662.hkl |
| 184429 | 2016-07-13 | cif/ hkl/ Adding structures of 1543662 via cif-deposit CGI script. |
1543662.cif 1543662.hkl |
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Users of the data should acknowledge the original authors of the
structural data.