Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019567
Preview
| Coordinates | 2019567.cif |
|---|---|
| Structure factors | 2019567.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Octyl 1-(5-(<i>tert</i>-butyl)-1<i>H</i>-pyrazol-3-yl)-2- (4-chlorophenyl)-1<i>H</i>-benzo[<i>d</i>]imidazole-5-carboxylate |
|---|---|
| Formula | C29 H35 Cl N4 O2 |
| Calculated formula | C29 H35 Cl N4 O2 |
| SMILES | n1(c(nc2cc(ccc12)C(=O)OCCCCCCCC)c1ccc(Cl)cc1)c1n[nH]c(c1)C(C)(C)C |
| Title of publication | Octyl 1-(5-<i>tert</i>-butyl-1<i>H</i>-pyrazol-3-yl)-2-(4-chlorophenyl)-1<i>H</i>-benzimidazole-5-carboxylate: complex sheets built from N—H···N, C—H···N and C—H···O hydrogen bonds |
| Authors of publication | Cortés, Edwar; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | 617 - 621 |
| a | 29.768 ± 0.004 Å |
| b | 15.6022 ± 0.0012 Å |
| c | 11.8465 ± 0.0015 Å |
| α | 90° |
| β | 93.247 ± 0.011° |
| γ | 90° |
| Cell volume | 5493.2 ± 1.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1058 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019567.cif 2019567.hkl |
| 181865 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019567.cif 2019567.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019567.cif 2019567.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019567.cif 2019567.hkl |
| 119350 | 2014-07-05 | cif/ Updating files of 2019567 Original log message: Adding full bibliography for 2019567.cif. |
2019567.cif 2019567.hkl |
| 114539 | 2014-05-25 | cif/ hkl/ Adding structures of 2019567 via cif-deposit CGI script. |
2019567.cif 2019567.hkl |
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.