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Information card for entry 2233125
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| Coordinates | 2233125.cif |
|---|---|
| Structure factors | 2233125.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl 1-(2-hydroxyethyl)-2-[2-(methylsulfanyl)ethyl]- 1<i>H</i>-benzimidazole-5-carboxylate |
|---|---|
| Formula | C15 H20 N2 O3 S |
| Calculated formula | C15 H20 N2 O3 S |
| SMILES | S(CCc1nc2cc(ccc2n1CCO)C(=O)OCC)C |
| Title of publication | Ethyl 1-(2-hydroxyethyl)-2-[2-(methylsulfanyl)ethyl]-1<i>H</i>-benzimidazole-5-carboxylate |
| Authors of publication | Hamzah, Nurasyikin; Ngah, Nurziana; Abd Hamid, Shafida; Abdul Rahim, Aisyah Saad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o197 - o198 |
| a | 8.3909 ± 0.0001 Å |
| b | 8.8277 ± 0.0002 Å |
| c | 11.5025 ± 0.0002 Å |
| α | 110.218 ± 0.001° |
| β | 102.529 ± 0.001° |
| γ | 99.101 ± 0.001° |
| Cell volume | 754.78 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2233125.cif 2233125.hkl |
| 181253 | 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 2/23/31. |
2233125.cif 2233125.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. |
2233125.cif 2233125.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233125.cif 2233125.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. | 2233125.cif 2233125.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233125.cif 2233125.hkl |
| 32179 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233125 via cif-deposit CGI script. |
2233125.cif |
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Users of the data should acknowledge the original authors of the
structural data.