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Information card for entry 2238508
Preview
| Coordinates | 2238508.cif |
|---|---|
| Structure factors | 2238508.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Allyl-3-benzyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one |
|---|---|
| Formula | C17 H16 N2 O |
| Calculated formula | C17 H16 N2 O |
| SMILES | C=CCN1C(=O)N(c2c1cccc2)Cc1ccccc1 |
| Title of publication | 1-Allyl-3-benzyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one |
| Authors of publication | Kandri Rodi, Youssef; Haoudi, Amal; Capet, Frédéric; Mazzah, Ahmed; Essassi, El Mokhtar; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1477 - o1478 |
| a | 9.0667 ± 0.0002 Å |
| b | 9.3922 ± 0.0002 Å |
| c | 9.6486 ± 0.0002 Å |
| α | 94.218 ± 0.001° |
| β | 113.543 ± 0.001° |
| γ | 106.265 ± 0.001° |
| Cell volume | 706.87 ± 0.03 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 | 0.0657 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238508.cif 2238508.hkl |
| 181307 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/85. |
2238508.cif 2238508.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238508.cif 2238508.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238508.cif 2238508.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238508.cif 2238508.hkl |
| 88645 | 2013-10-02 | cif/ Adding structures of 2238508 via cif-deposit CGI script. |
2238508.cif |
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Users of the data should acknowledge the original authors of the
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