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Information card for entry 2226284
Preview
| Coordinates | 2226284.cif |
|---|---|
| Structure factors | 2226284.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 1-<i>sec</i>-butyl-2-(2-hydroxyphenyl)-1<i>H</i>-benzimidazole-5-carboxylate 0.25-hydrate |
|---|---|
| Formula | C20 H22.5 N2 O3.25 |
| Calculated formula | C20 H22.5 N2 O3.25 |
| SMILES | Oc1c(c2nc3c(n2C(CC)C)ccc(c3)C(=O)OCC)cccc1.O |
| Title of publication | Ethyl 1-<i>sec</i>-butyl-2-(2-hydroxyphenyl)-1<i>H</i>-benzimidazole-5-carboxylate 0.25-hydrate |
| Authors of publication | Arumugam, Natarajan; Abdul Rahim, Aisyah Saad; Osman, Hasnah; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1285 - o1286 |
| a | 7.0484 ± 0.0011 Å |
| b | 27.262 ± 0.004 Å |
| c | 9.4673 ± 0.0014 Å |
| α | 90° |
| β | 97.495 ± 0.003° |
| γ | 90° |
| Cell volume | 1803.6 ± 0.5 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.103 |
| Residual factor for significantly intense reflections | 0.0655 |
| Weighted residual factors for significantly intense reflections | 0.1925 |
| Weighted residual factors for all reflections included in the refinement | 0.2317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181183 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/62. |
2226284.cif 2226284.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2226284.cif 2226284.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226284.cif 2226284.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. | 2226284.cif 2226284.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226284.cif 2226284.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226284.cif 2226284.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226284.cif |
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Users of the data should acknowledge the original authors of the
structural data.