Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233816
Preview
| Coordinates | 2233816.cif |
|---|---|
| Structure factors | 2233816.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>tert</i>-Butyl 2-(1<i>H</i>-benzimidazol-1-yl)acetate |
|---|---|
| Formula | C13 H16 N2 O2 |
| Calculated formula | C13 H16 N2 O2 |
| SMILES | O=C(OC(C)(C)C)Cn1cnc2c1cccc2 |
| Title of publication | <i>tert</i>-Butyl 2-(1<i>H</i>-benzimidazol-1-yl)acetate |
| Authors of publication | N. Al-Mohammed, Nassir; Alias, Yatimah; Abdullah, Zanariah; Khaledi, Hamid |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o571 |
| a | 5.4204 ± 0.0002 Å |
| b | 11.3319 ± 0.0004 Å |
| c | 19.8771 ± 0.0007 Å |
| α | 90° |
| β | 96.609 ± 0.003° |
| γ | 90° |
| Cell volume | 1212.81 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0426 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.0764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
2233816.cif 2233816.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. |
2233816.cif 2233816.hkl |
| 181260 | 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 2/23/38. |
2233816.cif 2233816.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. |
2233816.cif 2233816.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233816.cif 2233816.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. | 2233816.cif 2233816.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233816.cif 2233816.hkl |
| 51068 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233816 via cif-deposit CGI script. |
2233816.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.