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Information card for entry 2232263
Preview
| Coordinates | 2232263.cif |
|---|---|
| Structure factors | 2232263.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[(<i>E</i>)-Benzylidene]-2-hydroxy-8,9-diphenyl-3,10- diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa- 1(19),12(20),13,15,17-pentaen-6-one |
|---|---|
| Formula | C38 H30 N2 O2 |
| Calculated formula | C38 H30 N2 O2 |
| SMILES | O=C1/C(=C/c2ccccc2)CN2C[C@@]31[C@@H](c1ccccc1)[C@@H](N[C@]13[C@]2(O)c2cccc3cccc1c23)c1ccccc1.O=C1/C(=C/c2ccccc2)CN2C[C@]31[C@H](c1ccccc1)[C@H](N[C@@]13[C@@]2(O)c2cccc3cccc1c23)c1ccccc1 |
| Title of publication | 5-[(<i>E</i>)-Benzylidene]-2-hydroxy-8,9-diphenyl-3,10-diazahexacyclo[10.7.1.1^3,7^.0^2,11^.0^7,11^.0^16,20^]henicosa-1(19),12(20),13,15,17-pentaen-6-one |
| Authors of publication | Kumar, Raju Suresh; Osman, Hasnah; Kia, Yalda; Rosli, Mohd Mustaqim; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2877 - o2878 |
| a | 9.0811 ± 0.0001 Å |
| b | 11.73 ± 0.0001 Å |
| c | 14.0859 ± 0.0002 Å |
| α | 75.828 ± 0.001° |
| β | 75.47 ± 0.001° |
| γ | 77.635 ± 0.001° |
| Cell volume | 1389.49 ± 0.03 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0545 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
2232263.cif 2232263.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. |
2232263.cif 2232263.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232263.cif 2232263.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. | 2232263.cif 2232263.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232263.cif 2232263.hkl |
| 30918 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232263 via cif-deposit CGI script. |
2232263.cif |
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Users of the data should acknowledge the original authors of the
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