Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231646
Preview
| Coordinates | 2231646.cif |
|---|---|
| Structure factors | 2231646.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-Dimethoxy-2,2'-{[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro- 1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylene)}diphenol |
|---|---|
| Formula | C23 H30 N2 O4 |
| Calculated formula | C23 H30 N2 O4 |
| SMILES | Oc1c(CN2CN([C@@H]3CCCC[C@@H]23)Cc2c(O)ccc(OC)c2)cc(OC)cc1.Oc1c(CN2CN([C@H]3CCCC[C@H]23)Cc2c(O)ccc(OC)c2)cc(OC)cc1 |
| Title of publication | 4,4'-Dimethoxy-2,2'-{[(3a<i>RS</i>,7a<i>RS</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl]bis(methylene)}diphenol |
| Authors of publication | Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2298 - o2299 |
| a | 12.7693 ± 0.0003 Å |
| b | 10.4365 ± 0.0002 Å |
| c | 16.3229 ± 0.0004 Å |
| α | 90° |
| β | 109.579 ± 0.003° |
| γ | 90° |
| Cell volume | 2049.53 ± 0.09 Å3 |
| Cell temperature | 119.9 K |
| Ambient diffraction temperature | 120 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 | 0.0482 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.7 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231646.cif 2231646.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. |
2231646.cif 2231646.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231646.cif 2231646.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. | 2231646.cif 2231646.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231646.cif 2231646.hkl |
| 27776 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231646 via cif-deposit CGI script. |
2231646.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.