Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232836
Preview
| Coordinates | 2232836.cif |
|---|---|
| Structure factors | 2232836.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 1-(butan-2-yl)-2-(2-methoxyphenyl)-1<i>H</i>-benzimidazole-5-carboxylate |
|---|---|
| Formula | C21 H24 N2 O3 |
| Calculated formula | C21 H24 N2 O3 |
| SMILES | CCOC(=O)c1ccc2c(c1)nc(n2C(CC)C)c1ccccc1OC |
| Title of publication | Ethyl 1-(butan-2-yl)-2-(2-methoxyphenyl)-1<i>H</i>-benzimidazole-5-carboxylate |
| Authors of publication | Arumugam, Natarajan; Ngah, Nurziana; Osman, Hasnah; Abdul Rahim, Aisyah Saad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3231 - o3232 |
| a | 10.6746 ± 0.0003 Å |
| b | 12.3344 ± 0.0004 Å |
| c | 15.6158 ± 0.0005 Å |
| α | 90° |
| β | 106.901 ± 0.001° |
| γ | 90° |
| Cell volume | 1967.25 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0582 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181250 (current) | 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 2/23/28. |
2232836.cif 2232836.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. |
2232836.cif 2232836.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232836.cif 2232836.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. | 2232836.cif 2232836.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232836.cif 2232836.hkl |
| 31717 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232836 via cif-deposit CGI script. |
2232836.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.