Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227065
Preview
| Coordinates | 2227065.cif |
|---|---|
| Structure factors | 2227065.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 16-[(<i>E</i>)-Benzylidene]-2-hydroxy-12,13-diphenyl-1,11- diazapentacyclo[12.3.1.0^2,10^.0^3,8^.0^10,14^]octadeca-3(8),4,6-triene- 9,15-dione |
|---|---|
| Formula | C35 H28 N2 O3 |
| Calculated formula | C35 H28 N2 O3 |
| SMILES | O[C@]12N3C[C@@]4([C@@H]([C@H](N[C@]14C(=O)c1c2cccc1)c1ccccc1)c1ccccc1)C(=O)C(=C\c1ccccc1)\C3.O[C@@]12N3C[C@]4([C@H]([C@@H](N[C@@]14C(=O)c1c2cccc1)c1ccccc1)c1ccccc1)C(=O)C(=C\c1ccccc1)\C3 |
| Title of publication | 16-[(<i>E</i>)-Benzylidene]-2-hydroxy-12,13-diphenyl-1,11-diazapentacyclo[12.3.1.0^2,10^.0^3,8^.0^10,14^]octadeca-3(8),4,6-triene-9,15-dione |
| Authors of publication | Kumar, Raju Suresh; Osman, Hasnah; Ali, Mohamed Ashraf; Goh, Jia Hao; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o2084 - o2085 |
| a | 8.6319 ± 0.0002 Å |
| b | 11.813 ± 0.0002 Å |
| c | 14.3562 ± 0.0003 Å |
| α | 75.395 ± 0.001° |
| β | 72.876 ± 0.001° |
| γ | 76.185 ± 0.001° |
| Cell volume | 1332.18 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1263 |
| Weighted residual factors for all reflections included in the refinement | 0.1364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227065.cif 2227065.hkl |
| 181191 | 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 2/22/70. |
2227065.cif 2227065.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227065.cif 2227065.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227065.cif 2227065.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. | 2227065.cif 2227065.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227065.cif 2227065.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227065.cif 2227065.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227065.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.