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Information card for entry 2227686
Preview
| Coordinates | 2227686.cif |
|---|---|
| Structure factors | 2227686.hkl |
| Original IUCr paper | HTML |
| Chemical name | 11-[(<i>E</i>)-4-Bromobenzylidene]-8-(4-bromophenyl)-14-hydroxy-3,13- diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa- 1(22),15,17,19(23),20-pentaen-10-one |
|---|---|
| Formula | C35 H28 Br2 N2 O2 |
| Calculated formula | C35 H28 Br2 N2 O2 |
| SMILES | Brc1ccc(cc1)/C=C\1C(=O)[C@@]23CN(C1)[C@@]1(O)[C@]3(N3[C@@H]([C@H]2c2ccc(Br)cc2)CCC3)c2cccc3cccc1c23.Brc1ccc(cc1)/C=C\1C(=O)[C@]23CN(C1)[C@]1(O)[C@@]3(N3[C@H]([C@@H]2c2ccc(Br)cc2)CCC3)c2cccc3cccc1c23 |
| Title of publication | 11-[(<i>E</i>)-4-Bromobenzylidene]-8-(4-bromophenyl)-14-hydroxy-3,13-diazaheptacyclo[13.7.1.1^9,13^.0^2,9^.0^2,14^.0^3,7^.0^19,23^]tetracosa-1(22),15,17,19(23),20-pentaen-10-one |
| Authors of publication | Kumar, Raju Suresh; Osman, Hasnah; Ali, Mohamed Ashraf; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2926 - o2927 |
| a | 8.4833 ± 0.001 Å |
| b | 11.8334 ± 0.0013 Å |
| c | 14.8942 ± 0.0017 Å |
| α | 79.868 ± 0.002° |
| β | 80.705 ± 0.002° |
| γ | 77.359 ± 0.002° |
| Cell volume | 1424.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (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 2/22/76. |
2227686.cif 2227686.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. |
2227686.cif 2227686.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227686.cif 2227686.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. | 2227686.cif 2227686.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227686.cif 2227686.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227686.cif 2227686.hkl |
| 4723 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227686 via cif-deposit CGI script. |
2227686.cif |
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