Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232480
Preview
| Coordinates | 2232480.cif |
|---|---|
| Structure factors | 2232480.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Ethyl 2-(4-bromophenyl)-1-[3-(1<i>H</i>-imidazol-1-yl)propyl]- 1<i>H</i>-benzimidazole-5-carboxylate monohydrate |
|---|---|
| Formula | C22 H23 Br N4 O3 |
| Calculated formula | C22 H23 Br N4 O3 |
| SMILES | Brc1ccc(cc1)c1nc2c(n1CCCn1cncc1)ccc(c2)C(=O)OCC.O |
| Title of publication | Ethyl 2-(4-bromophenyl)-1-[3-(1<i>H</i>-imidazol-1-yl)propyl]-1<i>H</i>-benzimidazole-5-carboxylate monohydrate |
| Authors of publication | Yoon, Yeong Keng; Ali, Mohamed Ashraf; Choon, Tan Soo; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3060 |
| a | 9.1854 ± 0.0001 Å |
| b | 16.7389 ± 0.0002 Å |
| c | 13.7379 ± 0.0002 Å |
| α | 90° |
| β | 98.283 ± 0.001° |
| γ | 90° |
| Cell volume | 2090.22 ± 0.05 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0612 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2232480.cif 2232480.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232480.cif 2232480.hkl |
| 181246 | 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 2/23/24. |
2232480.cif 2232480.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. |
2232480.cif 2232480.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232480.cif 2232480.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232480.cif 2232480.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232480.cif 2232480.hkl |
| 31142 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232480 via cif-deposit CGI script. |
2232480.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.