Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226649
Preview
| Coordinates | 2226649.cif |
|---|---|
| Structure factors | 2226649.hkl |
| Original IUCr paper | HTML |
| Chemical name | 16-[(<i>E</i>)-Benzylidene]-13-hydroxy-4-methyl-2-phenyl-4,14- diazapentacyclo-[12.3.1.0^1,5^.0^5,13^.0^7,12^]octadeca- 7(12),8,10-triene-6,17-dione |
|---|---|
| Formula | C30 H26 N2 O3 |
| Calculated formula | C30 H26 N2 O3 |
| SMILES | O=C1C(=C\c2ccccc2)\CN2C[C@]31[C@@]1(N(C[C@@H]3c3ccccc3)C)[C@]2(O)c2ccccc2C1=O.O=C1C(=C\c2ccccc2)\CN2C[C@@]31[C@]1(N(C[C@H]3c3ccccc3)C)[C@@]2(O)c2ccccc2C1=O |
| Title of publication | 16-[(<i>E</i>)-Benzylidene]-13-hydroxy-4-methyl-2-phenyl-4,14-diazapentacyclo-[12.3.1.0^1,5^.0^5,13^.0^7,12^]octadeca-7(12),8,10-triene-6,17-dione |
| Authors of publication | Kumar, Raju Suresh; Osman, Hasnah; Ali, Mohamed Ashraf; Quah, Ching Kheng; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1540 - o1541 |
| a | 9.0333 ± 0.0005 Å |
| b | 9.4222 ± 0.0005 Å |
| c | 14.029 ± 0.0007 Å |
| α | 80.943 ± 0.002° |
| β | 78.034 ± 0.001° |
| γ | 80.578 ± 0.001° |
| Cell volume | 1142.88 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.047 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181187 (current) | 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 2/22/66. |
2226649.cif 2226649.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. |
2226649.cif 2226649.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226649.cif 2226649.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. | 2226649.cif 2226649.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226649.cif 2226649.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226649.cif 2226649.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226649.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.