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Information card for entry 2228332
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| Coordinates | 2228332.cif |
|---|---|
| Structure factors | 2228332.hkl |
| Original IUCr paper | HTML |
| Chemical name | 11-[(<i>E</i>)-Benzylidene]-14-hydroxy-8-phenyl-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 H30 N2 O2 |
| Calculated formula | C35 H30 N2 O2 |
| SMILES | O=C1C(=C/c2ccccc2)/CN2C[C@]31[C@H](c1ccccc1)[C@@H]1N([C@]43c3cccc5c3c([C@@]24O)ccc5)CCC1.O=C1C(=C/c2ccccc2)/CN2C[C@@]31[C@@H](c1ccccc1)[C@H]1N([C@@]43c3cccc5c3c([C@]24O)ccc5)CCC1 |
| Title of publication | 11-[(<i>E</i>)-Benzylidene]-14-hydroxy-8-phenyl-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; Abdul Rahim, Aisyah Saad; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3045 |
| a | 11.2264 ± 0.0019 Å |
| b | 15.6 ± 0.003 Å |
| c | 15.031 ± 0.003 Å |
| α | 90° |
| β | 93.927 ± 0.005° |
| γ | 90° |
| Cell volume | 2626.2 ± 0.9 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0582 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (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 2/22/83. |
2228332.cif 2228332.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. |
2228332.cif 2228332.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228332.cif 2228332.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. | 2228332.cif 2228332.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228332.cif 2228332.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228332.cif 2228332.hkl |
| 5777 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228332, 2228333, 2228334, 2228335, 2228336, 2228337, 2228338, 2228339, 2228340, 2228341 via cif-deposit CGI script. |
2228332.cif |
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