Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235447
Preview
| Coordinates | 2235447.cif |
|---|---|
| Structure factors | 2235447.hkl |
| Original IUCr paper | HTML |
| Chemical name | 11-[(<i>E</i>)-Benzylidene]-14-hydroxy-8-phenyl-6-thia-3,13- diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa- 1(22),15(23),16,18,20-pentaen-10-one |
|---|---|
| Formula | C34 H28 N2 O2 S |
| Calculated formula | C34 H28 N2 O2 S |
| SMILES | S1[C@H]2N(CC1)[C@@]13[C@@]4(C(=O)/C(=C/c5ccccc5)CN(C4)[C@]1(O)c1cccc4cccc3c14)[C@@H]2c1ccccc1.S1[C@@H]2N(CC1)[C@]13[C@]4(C(=O)/C(=C/c5ccccc5)CN(C4)[C@@]1(O)c1cccc4cccc3c14)[C@H]2c1ccccc1 |
| Title of publication | 11-[(<i>E</i>)-Benzylidene]-14-hydroxy-8-phenyl-6-thia-3,13-diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa-1(22),15(23),16,18,20-pentaen-10-one |
| Authors of publication | Kumar, Raju Suresh; Osman, Hasnah; Almansour, Abdulrahman I.; Arshad, Suhana; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2013 - o2014 |
| a | 11.2911 ± 0.0001 Å |
| b | 15.4317 ± 0.0002 Å |
| c | 15.192 ± 0.0002 Å |
| α | 90° |
| β | 92.79 ± 0.001° |
| γ | 90° |
| Cell volume | 2643.93 ± 0.05 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1211 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (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 2/23/54. |
2235447.cif 2235447.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. |
2235447.cif 2235447.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235447.cif 2235447.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. | 2235447.cif 2235447.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235447.cif 2235447.hkl |
| 63916 | 2012-08-10 | cif/ Adding structures of 2235447 via cif-deposit CGI script. |
2235447.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.