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Information card for entry 2233212
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| Coordinates | 2233212.cif |
|---|---|
| Structure factors | 2233212.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Ethyl 2-(4-hydroxy-3-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]- 1<i>H</i>-benzimidazole-5-carboxylate monohydrate |
|---|---|
| Formula | C24 H29 N3 O6 |
| Calculated formula | C24 H29 N3 O6 |
| SMILES | O(C(=O)c1cc2nc(n(c2cc1)CCCN1CCCC1=O)c1cc(OC)c(O)cc1)CC.O |
| Title of publication | Ethyl 2-(4-hydroxy-3-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1<i>H</i>-benzimidazole-5-carboxylate monohydrate |
| Authors of publication | Yoon, Yeong Keng; Ali, Mohamed Ashraf; Choon, Tan Soo; Asik, Safra Izuani Jama; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o87 - o88 |
| a | 9.746 ± 0.0008 Å |
| b | 10.0436 ± 0.0008 Å |
| c | 12.6072 ± 0.001 Å |
| α | 85.737 ± 0.001° |
| β | 89.684 ± 0.002° |
| γ | 70.238 ± 0.001° |
| Cell volume | 1157.91 ± 0.16 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 | 0.082 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1629 |
| Weighted residual factors for all reflections included in the refinement | 0.1854 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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. |
2233212.cif 2233212.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. |
2233212.cif 2233212.hkl |
| 181254 | 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 2/23/32. |
2233212.cif 2233212.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. |
2233212.cif 2233212.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233212.cif 2233212.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. | 2233212.cif 2233212.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233212.cif 2233212.hkl |
| 32271 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233212 via cif-deposit CGI script. |
2233212.cif |
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Users of the data should acknowledge the original authors of the
structural data.