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Information card for entry 2232272
Preview
| Coordinates | 2232272.cif |
|---|---|
| Structure factors | 2232272.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[(<i>E</i>)-4-Fluorobenzylidene]-8-(4-fluorophenyl)-2-hydroxy-9- phenyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa- 1(20),12,14,16,18-pentaen-6-one |
|---|---|
| Formula | C38 H28 F2 N2 O2 |
| Calculated formula | C38 H28 F2 N2 O2 |
| SMILES | Fc1ccc(/C=C\2C(=O)[C@@]34[C@@H]([C@H](N[C@]53c3cccc6cccc(c36)[C@@]5(O)N(C2)C4)c2ccccc2)c2ccc(F)cc2)cc1.Fc1ccc(/C=C\2C(=O)[C@]34[C@H]([C@@H](N[C@@]53c3cccc6cccc(c36)[C@]5(O)N(C2)C4)c2ccccc2)c2ccc(F)cc2)cc1 |
| Title of publication | 5-[(<i>E</i>)-4-Fluorobenzylidene]-8-(4-fluorophenyl)-2-hydroxy-9-phenyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa-1(20),12,14,16,18-pentaen-6-one |
| Authors of publication | Kumar, Raju Suresh; Osman, Hasnah; Rahim, A. S. Abdul; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2879 - o2880 |
| a | 9.3269 ± 0.0003 Å |
| b | 11.8635 ± 0.0004 Å |
| c | 14.2095 ± 0.0004 Å |
| α | 75.904 ± 0.002° |
| β | 74.726 ± 0.002° |
| γ | 77.627 ± 0.002° |
| Cell volume | 1452.01 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0682 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181244 (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 2/23/22. |
2232272.cif 2232272.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. |
2232272.cif 2232272.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232272.cif 2232272.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. | 2232272.cif 2232272.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232272.cif 2232272.hkl |
| 30927 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232272 via cif-deposit CGI script. |
2232272.cif |
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